N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide

C29H35F4N3O5S — CID 68880643

IUPACN-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCN(C)S(C)(=O)=O)C[C@@H]1C(=O)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C29H35F4N3O5S/c1-18-21(9-5-10-24(18)30)26-22(27(38)19-7-4-8-20(37)15-19)16-35(14-13-34(2)42(3,40)41)17-23(26)28(39)36-12-6-11-25(36)29(31,32)33/h4-5,7-10,15,22-23,25-26,37H,6,11-14,16-17H2,1-3H3/t22-,23-,25+,26-/m0/s1
InChIKeyFDSSRGIBPWJRMX-LJCOXQHRSA-N
MW613.67 g/mol
LogP3.80
Rot. Bonds8

About N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 68880643) has the molecular formula C29H35F4N3O5S and a molecular weight of 613.67 g/mol. Its IUPAC name is N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID68880643
Molecular FormulaC29H35F4N3O5S
Molecular Weight613.67 g/mol
Exact Mass613.22
IUPAC NameN-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCN(C)S(C)(=O)=O)C[C@@H]1C(=O)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C29H35F4N3O5S/c1-18-21(9-5-10-24(18)30)26-22(27(38)19-7-4-8-20(37)15-19)16-35(14-13-34(2)42(3,40)41)17-23(26)28(39)36-12-6-11-25(36)29(31,32)33/h4-5,7-10,15,22-23,25-26,37H,6,11-14,16-17H2,1-3H3/t22-,23-,25+,26-/m0/s1
InChIKeyFDSSRGIBPWJRMX-LJCOXQHRSA-N
XLogP3.80
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

[(3R,4R,5S)-1-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91099208
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961
[(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91600781
[(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91064468
[(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 90730472
[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
CID 69174449
[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
CID 69173441
N-[(4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidin-3-yl]-N-[(1R,3R)-3-methylcyclohexyl]formamide
CID 87611616
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69185705
methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate
CID 68881681
bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69173460

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide (CID 68880643) is N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide is Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCN(C)S(C)(=O)=O)C[C@@H]1C(=O)N1CCC[C@@H]1C(F)(F)F.
What is the InChIKey of N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is FDSSRGIBPWJRMX-LJCOXQHRSA-N. The full InChI is InChI=1S/C29H35F4N3O5S/c1-18-21(9-5-10-24(18)30)26-22(27(38)19-7-4-8-20(37)15-19)16-35(14-13-34(2)42(3,40)41)17-23(26)28(39)36-12-6-11-25(36)29(31,32)33/h4-5,7-10,15,22-23,25-26,37H,6,11-14,16-17H2,1-3H3/t22-,23-,25+,26-/m0/s1.
What are the key properties of N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 613.67 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 68880643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).