1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea

C92H100F7N9O9S — CID 164959391

IUPAC1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@H](O)CC3)c2ccc(F)cc2O1.CC1(C)Cc2cc(C(C)(F)F)ccc2[C@H](NC(=O)CCc2ccc(CS(C)(=O)=O)c(F)c2)C1.Cc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)c(F)ccc2cn1.Cc1ccc2c(c1)OC(CF)(CF)C[C@H]2NC(=O)Nc1cccc2cnc(C)cc12
InChIInChI=1S/C25H30F3NO3S.C23H23F2N3O2.C22H22FN3O.C22H25FN2O3/c1-24(2)13-18-12-19(25(3,27)28)8-9-20(18)22(14-24)29-23(30)10-6-16-5-7-17(21(26)11-16)15-33(4,31)32;1-14-6-7-17-20(10-23(12-24,13-25)30-21(17)8-14)28-22(29)27-19-5-3-4-16-11-26-15(2)9-18(16)19;1-14-11-19-17(13-24-14)8-10-20(23)21(19)26-22(27)25-18-9-7-16(12-18)15-5-3-2-4-6-15;1-22(2)12-19(16-9-7-14(23)10-20(16)28-22)25-21(27)24-18-5-3-4-13-6-8-15(26)11-17(13)18/h5,7-9,11-12,22H,6,10,13-15H2,1-4H3,(H,29,30);3-9,11,20H,10,12-13H2,1-2H3,(H2,27,28,29);2-6,8,10-11,13,16,18H,7,9,12H2,1H3,(H2,25,26,27);3-5,7,9-10,15,19,26H,6,8,11-12H2,1-2H3,(H2,24,25,27)/t22-;20-;16-,18+;15-,19-/m1101/s1
InChIKeyBPRVRJQLYYQUDR-SLDSRTIASA-N
MW1640.92 g/mol
LogP19.66
Rot. Bonds16

About 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea

1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea (PubChem CID 164959391) has the molecular formula C92H100F7N9O9S and a molecular weight of 1640.92 g/mol. Its IUPAC name is 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea.

Molecular Properties

Compound Name1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
PubChem CID164959391
Molecular FormulaC92H100F7N9O9S
Molecular Weight1640.92 g/mol
Exact Mass1639.73
IUPAC Name1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@H](O)CC3)c2ccc(F)cc2O1.CC1(C)Cc2cc(C(C)(F)F)ccc2[C@H](NC(=O)CCc2ccc(CS(C)(=O)=O)c(F)c2)C1.Cc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)c(F)ccc2cn1.Cc1ccc2c(c1)OC(CF)(CF)C[C@H]2NC(=O)Nc1cccc2cnc(C)cc12
InChIInChI=1S/C25H30F3NO3S.C23H23F2N3O2.C22H22FN3O.C22H25FN2O3/c1-24(2)13-18-12-19(25(3,27)28)8-9-20(18)22(14-24)29-23(30)10-6-16-5-7-17(21(26)11-16)15-33(4,31)32;1-14-6-7-17-20(10-23(12-24,13-25)30-21(17)8-14)28-22(29)27-19-5-3-4-16-11-26-15(2)9-18(16)19;1-14-11-19-17(13-24-14)8-10-20(23)21(19)26-22(27)25-18-9-7-16(12-18)15-5-3-2-4-6-15;1-22(2)12-19(16-9-7-14(23)10-20(16)28-22)25-21(27)24-18-5-3-4-13-6-8-15(26)11-17(13)18/h5,7-9,11-12,22H,6,10,13-15H2,1-4H3,(H,29,30);3-9,11,20H,10,12-13H2,1-2H3,(H2,27,28,29);2-6,8,10-11,13,16,18H,7,9,12H2,1H3,(H2,25,26,27);3-5,7,9-10,15,19,26H,6,8,11-12H2,1-2H3,(H2,24,25,27)/t22-;20-;16-,18+;15-,19-/m1101/s1
InChIKeyBPRVRJQLYYQUDR-SLDSRTIASA-N
XLogP19.66
TPSA251.10 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001640.92
LogP ≤ 519.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea with MolForge

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Related Compounds

1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7S)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 25264908
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(6-chloro-3-methylisoquinolin-5-yl)urea
CID 118711978
1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 45381057
1-[(4R)-2,2-bis(fluoromethyl)-8-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191563
1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263543
1-[(4R)-6,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7S)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
CID 25265200
1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 66550484
1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191504
3-(4-chlorophenyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100590455
1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea
CID 77476158
2-(2-fluorophenyl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637040

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
The IUPAC name of 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea (CID 164959391) is 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea.
What is the SMILES notation for 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
The canonical SMILES for 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea is CC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@H](O)CC3)c2ccc(F)cc2O1.CC1(C)Cc2cc(C(C)(F)F)ccc2[C@H](NC(=O)CCc2ccc(CS(C)(=O)=O)c(F)c2)C1.Cc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)c(F)ccc2cn1.Cc1ccc2c(c1)OC(CF)(CF)C[C@H]2NC(=O)Nc1cccc2cnc(C)cc12.
What is the InChIKey of 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
The InChIKey is BPRVRJQLYYQUDR-SLDSRTIASA-N. The full InChI is InChI=1S/C25H30F3NO3S.C23H23F2N3O2.C22H22FN3O.C22H25FN2O3/c1-24(2)13-18-12-19(25(3,27)28)8-9-20(18)22(14-24)29-23(30)10-6-16-5-7-17(21(26)11-16)15-33(4,31)32;1-14-6-7-17-20(10-23(12-24,13-25)30-21(17)8-14)28-22(29)27-19-5-3-4-16-11-26-15(2)9-18(16)19;1-14-11-19-17(13-24-14)8-10-20(23)21(19)26-22(27)25-18-9-7-16(12-18)15-5-3-2-4-6-15;1-22(2)12-19(16-9-7-14(23)10-20(16)28-22)25-21(27)24-18-5-3-4-13-6-8-15(26)11-17(13)18/h5,7-9,11-12,22H,6,10,13-15H2,1-4H3,(H,29,30);3-9,11,20H,10,12-13H2,1-2H3,(H2,27,28,29);2-6,8,10-11,13,16,18H,7,9,12H2,1H3,(H2,25,26,27);3-5,7,9-10,15,19,26H,6,8,11-12H2,1-2H3,(H2,24,25,27)/t22-;20-;16-,18+;15-,19-/m1101/s1.
What are the key properties of 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea has a molecular weight of 1640.92 g/mol, XLogP of 19.66, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-bis(fluoromethyl)-7-methyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea;N-[(1R)-6-(1,1-difluoroethyl)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]propanamide;1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea;1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea is sourced from PubChem (CID 164959391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).