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

C26H32F3N3O3 — CID 91072321

IUPAC1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)NCc4ccc(C(F)(F)F)cc4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C26H32F3N3O3/c1-32-13-12-25(19-8-9-21(34-2)22(14-19)35-3)11-10-20(15-23(25)32)31-24(33)30-16-17-4-6-18(7-5-17)26(27,28)29/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H2,30,31,33)/t20-,23+,25-/m0/s1
InChIKeyNAITWEQQOUAZMM-ZWSUVBHBSA-N
MW491.55 g/mol
LogP4.72
Rot. Bonds6

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

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 91072321) has the molecular formula C26H32F3N3O3 and a molecular weight of 491.55 g/mol. Its IUPAC name is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID91072321
Molecular FormulaC26H32F3N3O3
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Name1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc([C@@]23CC[C@H](NC(=O)NCc4ccc(C(F)(F)F)cc4)C[C@H]2N(C)CC3)cc1OC
InChIInChI=1S/C26H32F3N3O3/c1-32-13-12-25(19-8-9-21(34-2)22(14-19)35-3)11-10-20(15-23(25)32)31-24(33)30-16-17-4-6-18(7-5-17)26(27,28)29/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H2,30,31,33)/t20-,23+,25-/m0/s1
InChIKeyNAITWEQQOUAZMM-ZWSUVBHBSA-N
XLogP4.72
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-tert-butylphenyl)urea
CID 91437427
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87980620
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-ethylphenyl)urea
CID 91467989
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 11273258
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517
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-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
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-[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-[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-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 87980617

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 91072321) is 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is COc1ccc([C@@]23CC[C@H](NC(=O)NCc4ccc(C(F)(F)F)cc4)C[C@H]2N(C)CC3)cc1OC.
What is the InChIKey of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is NAITWEQQOUAZMM-ZWSUVBHBSA-N. The full InChI is InChI=1S/C26H32F3N3O3/c1-32-13-12-25(19-8-9-21(34-2)22(14-19)35-3)11-10-20(15-23(25)32)31-24(33)30-16-17-4-6-18(7-5-17)26(27,28)29/h4-9,14,20,23H,10-13,15-16H2,1-3H3,(H2,30,31,33)/t20-,23+,25-/m0/s1.
What are the key properties of 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 491.55 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 91072321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).