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

C27H34F3N3O3 — CID 87980824

IUPAC1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(C(F)(F)F)cc4)CC2N(C(C)C)CC3)cc1OC
InChIInChI=1S/C27H34F3N3O3/c1-17(2)33-14-13-26(19-7-10-22(35-3)23(15-19)36-4)12-11-21(16-24(26)33)32-25(34)31-20-8-5-18(6-9-20)27(28,29)30/h5-10,15,17,21,24H,11-14,16H2,1-4H3,(H2,31,32,34)
InChIKeyJKXIORZUBFKUFQ-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.82
Rot. Bonds6

About 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

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 (PubChem CID 87980824) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID87980824
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C23CCC(NC(=O)Nc4ccc(C(F)(F)F)cc4)CC2N(C(C)C)CC3)cc1OC
InChIInChI=1S/C27H34F3N3O3/c1-17(2)33-14-13-26(19-7-10-22(35-3)23(15-19)36-4)12-11-21(16-24(26)33)32-25(34)31-20-8-5-18(6-9-20)27(28,29)30/h5-10,15,17,21,24H,11-14,16H2,1-4H3,(H2,31,32,34)
InChIKeyJKXIORZUBFKUFQ-UHFFFAOYSA-N
XLogP5.82
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91167807
1-[3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-chloro-4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87979240
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-fluorophenyl)urea
CID 91504440
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,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-[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,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)-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,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
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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C23CCC(NC(=O)Nc4ccc(C(F)(F)F)cc4)CC2N(C(C)C)CC3)cc1OC.
What is the InChIKey of 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?
The InChIKey is JKXIORZUBFKUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-17(2)33-14-13-26(19-7-10-22(35-3)23(15-19)36-4)12-11-21(16-24(26)33)32-25(34)31-20-8-5-18(6-9-20)27(28,29)30/h5-10,15,17,21,24H,11-14,16H2,1-4H3,(H2,31,32,34).
What are the key properties of 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?
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 has a molecular weight of 505.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87980824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).