1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

C30H38F4N4O3 — CID 91071359

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)C[C@H]2N(C2CCN(C)CC2)CC3)cc1OC
InChIInChI=1S/C30H38F4N4O3/c1-37-11-7-24(8-12-37)38-13-10-29(19-4-5-25(40-2)26(16-19)41-3)9-6-22(18-27(29)38)35-28(39)36-23-15-20(30(32,33)34)14-21(31)17-23/h4-5,14-17,22,24,27H,6-13,18H2,1-3H3,(H2,35,36,39)/t22-,27+,29-/m0/s1
InChIKeySVADDCRRVYUMKO-JWMKGCOUSA-N
MW578.65 g/mol
LogP5.64
Rot. Bonds6

About 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 91071359) has the molecular formula C30H38F4N4O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID91071359
Molecular FormulaC30H38F4N4O3
Molecular Weight578.65 g/mol
Exact Mass578.29
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)C[C@H]2N(C2CCN(C)CC2)CC3)cc1OC
InChIInChI=1S/C30H38F4N4O3/c1-37-11-7-24(8-12-37)38-13-10-29(19-4-5-25(40-2)26(16-19)41-3)9-6-22(18-27(29)38)35-28(39)36-23-15-20(30(32,33)34)14-21(31)17-23/h4-5,14-17,22,24,27H,6-13,18H2,1-3H3,(H2,35,36,39)/t22-,27+,29-/m0/s1
InChIKeySVADDCRRVYUMKO-JWMKGCOUSA-N
XLogP5.64
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[(3aS,6S,7aR)-1-cyclobutyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90754159
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87979237
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87980617
1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90884880
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-(oxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87979396
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455758
1-[(3aS,6S,7aR)-1-cyclohexyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 91399271
1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87979269
1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87980824
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid
CID 87979876
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90857514

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (CID 91071359) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is COc1ccc([C@@]23CC[C@H](NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)C[C@H]2N(C2CCN(C)CC2)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is SVADDCRRVYUMKO-JWMKGCOUSA-N. The full InChI is InChI=1S/C30H38F4N4O3/c1-37-11-7-24(8-12-37)38-13-10-29(19-4-5-25(40-2)26(16-19)41-3)9-6-22(18-27(29)38)35-28(39)36-23-15-20(30(32,33)34)14-21(31)17-23/h4-5,14-17,22,24,27H,6-13,18H2,1-3H3,(H2,35,36,39)/t22-,27+,29-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 578.65 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91071359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).