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

C28H35ClF3N3O2 — CID 163698022

IUPAC1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5cc(C(F)(F)F)ccc5Cl)CC[C@H]4[C@@H]3CC[C@@]12C
InChIInChI=1S/C28H35ClF3N3O2/c1-25-12-10-19-17(9-14-27(3)26(19,2)13-11-23(36)35(27)4)18(25)6-8-22(25)34-24(37)33-21-15-16(28(30,31)32)5-7-20(21)29/h5,7,11,13,15,17-19,22H,6,8-10,12,14H2,1-4H3,(H2,33,34,37)/t17-,18-,19-,22-,25-,26+,27+/m0/s1
InChIKeyJYODGMLLEKXXJL-XKWGSPIGSA-N
MW538.05 g/mol
LogP6.88
Rot. Bonds2

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

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (PubChem CID 163698022) has the molecular formula C28H35ClF3N3O2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
PubChem CID163698022
Molecular FormulaC28H35ClF3N3O2
Molecular Weight538.05 g/mol
Exact Mass537.24
IUPAC Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5cc(C(F)(F)F)ccc5Cl)CC[C@H]4[C@@H]3CC[C@@]12C
InChIInChI=1S/C28H35ClF3N3O2/c1-25-12-10-19-17(9-14-27(3)26(19,2)13-11-23(36)35(27)4)18(25)6-8-22(25)34-24(37)33-21-15-16(28(30,31)32)5-7-20(21)29/h5,7,11,13,15,17-19,22H,6,8-10,12,14H2,1-4H3,(H2,33,34,37)/t17-,18-,19-,22-,25-,26+,27+/m0/s1
InChIKeyJYODGMLLEKXXJL-XKWGSPIGSA-N
XLogP6.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

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
1-[(1S,5aR,9aR,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-[3-(trifluoromethyl)phenyl]urea
CID 67481838
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-(2,3-dichlorophenyl)urea
CID 59691361
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-(3-chlorophenyl)urea
CID 59691357
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2,5-bis(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 46781440
(1S,3aR,3bS,5aS,9aR,9bR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 169441241
N-[(3aS,3bS,9aR,9bR,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]-2-(4-chlorophenyl)acetamide
CID 67480790
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1R,2S,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 124715880
1-[(1S,5aR,9aR,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-ethylurea
CID 69195777
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea (CID 163698022) is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](NC(=O)Nc5cc(C(F)(F)F)ccc5Cl)CC[C@H]4[C@@H]3CC[C@@]12C.
What is the InChIKey of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is JYODGMLLEKXXJL-XKWGSPIGSA-N. The full InChI is InChI=1S/C28H35ClF3N3O2/c1-25-12-10-19-17(9-14-27(3)26(19,2)13-11-23(36)35(27)4)18(25)6-8-22(25)34-24(37)33-21-15-16(28(30,31)32)5-7-20(21)29/h5,7,11,13,15,17-19,22H,6,8-10,12,14H2,1-4H3,(H2,33,34,37)/t17-,18-,19-,22-,25-,26+,27+/m0/s1.
What are the key properties of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea?
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 538.05 g/mol, XLogP of 6.88, 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)-5a,6,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,9b,10,11-decahydroindeno[5,4-f]quinolin-1-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 163698022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).