1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

C27H33ClF3N3O2 — CID 59691365

IUPAC1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5ccc(Cl)cc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H33ClF3N3O2/c1-25-12-10-18-16(5-9-22-26(18,2)13-11-23(35)34(22)3)17(25)6-8-21(25)33-24(36)32-20-7-4-15(28)14-19(20)27(29,30)31/h4,7,11,13-14,16-18,21-22H,5-6,8-10,12H2,1-3H3,(H2,32,33,36)/t16-,17-,18-,21-,22+,25-,26+/m0/s1
InChIKeyHUVAJTJWIICQKE-OOXAWIBKSA-N
MW524.03 g/mol
LogP6.49
Rot. Bonds2

About 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (PubChem CID 59691365) has the molecular formula C27H33ClF3N3O2 and a molecular weight of 524.03 g/mol. Its IUPAC name is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
PubChem CID59691365
Molecular FormulaC27H33ClF3N3O2
Molecular Weight524.03 g/mol
Exact Mass523.22
IUPAC Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5ccc(Cl)cc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C27H33ClF3N3O2/c1-25-12-10-18-16(5-9-22-26(18,2)13-11-23(35)34(22)3)17(25)6-8-21(25)33-24(36)32-20-7-4-15(28)14-19(20)27(29,30)31/h4,7,11,13-14,16-18,21-22H,5-6,8-10,12H2,1-3H3,(H2,32,33,36)/t16-,17-,18-,21-,22+,25-,26+/m0/s1
InChIKeyHUVAJTJWIICQKE-OOXAWIBKSA-N
XLogP6.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (CID 59691365) is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5ccc(Cl)cc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is HUVAJTJWIICQKE-OOXAWIBKSA-N. The full InChI is InChI=1S/C27H33ClF3N3O2/c1-25-12-10-18-16(5-9-22-26(18,2)13-11-23(35)34(22)3)17(25)6-8-21(25)33-24(36)32-20-7-4-15(28)14-19(20)27(29,30)31/h4,7,11,13-14,16-18,21-22H,5-6,8-10,12H2,1-3H3,(H2,32,33,36)/t16-,17-,18-,21-,22+,25-,26+/m0/s1.
What are the key properties of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 524.03 g/mol, XLogP of 6.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59691365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).