1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea

C27H31F3N4O2 — CID 69084773

IUPAC1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCCCC1C(=O)N1CCC2C(c3ccccc3)Nc3ccccc3C21
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)16-31-26(36)33-22-13-7-5-11-19(22)25(35)34-15-14-20-23(17-8-2-1-3-9-17)32-21-12-6-4-10-18(21)24(20)34/h1-4,6,8-10,12,19-20,22-24,32H,5,7,11,13-16H2,(H2,31,33,36)
InChIKeyUGOOSWPGNIJYBZ-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.16
Rot. Bonds4

About 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea

1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 69084773) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID69084773
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)NC1CCCCC1C(=O)N1CCC2C(c3ccccc3)Nc3ccccc3C21
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)16-31-26(36)33-22-13-7-5-11-19(22)25(35)34-15-14-20-23(17-8-2-1-3-9-17)32-21-12-6-4-10-18(21)24(20)34/h1-4,6,8-10,12,19-20,22-24,32H,5,7,11,13-16H2,(H2,31,33,36)
InChIKeyUGOOSWPGNIJYBZ-UHFFFAOYSA-N
XLogP5.16
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

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CID 25105706
racemic trans-N-((S)-1-(4-(6-fluoro-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-phenylcyclopropanecarboxamide
CID 44573191
(4aS,8aR)-N-[3-(difluoromethyl)-4-fluorophenyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carboxamide
CID 162489932
2-[4-[4-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-4-oxobutyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954103
2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954104
1-phenyl-2',3',3a',5'-tetrahydro-1H,1'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(3H)-trione
CID 666702
3-[(10aS)-1,3-dioxo-1,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-2(3H)-yl]-N-[4-(propan-2-yl)phenyl]propanamide
CID 7680173
N-{3-[4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidin-1-yl]-propyl}-2,2-diphenyl-acetamide
CID 10790461
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CID 14459993
N-(2,5-difluorophenyl)-5-fluoro-15-oxo-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-14-carboxamide
CID 14460022
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4-[(4aS,9bS)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]-N-cyclohexylbutanamide
CID 44299345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea (CID 69084773) is 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)NC1CCCCC1C(=O)N1CCC2C(c3ccccc3)Nc3ccccc3C21.
What is the InChIKey of 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is UGOOSWPGNIJYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c28-27(29,30)16-31-26(36)33-22-13-7-5-11-19(22)25(35)34-15-14-20-23(17-8-2-1-3-9-17)32-21-12-6-4-10-18(21)24(20)34/h1-4,6,8-10,12,19-20,22-24,32H,5,7,11,13-16H2,(H2,31,33,36).
What are the key properties of 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 500.57 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 69084773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).