(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide

C18H19ClF4N4O2 — CID 162520750

IUPAC(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)C2C3CN(CC(F)(F)F)CC32)N1
InChIInChI=1S/C18H19ClF4N4O2/c19-11-3-8(1-2-12(11)20)15(26-16(28)13-4-24-17(29)25-13)14-9-5-27(6-10(9)14)7-18(21,22)23/h1-3,9-10,13-15H,4-7H2,(H,26,28)(H2,24,25,29)/t9?,10?,13-,14?,15?/m0/s1
InChIKeyYUNAVGYAZJIKFW-BWULQTGUSA-N
MW434.82 g/mol
LogP2.06
Rot. Bonds5

About (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 162520750) has the molecular formula C18H19ClF4N4O2 and a molecular weight of 434.82 g/mol. Its IUPAC name is (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID162520750
Molecular FormulaC18H19ClF4N4O2
Molecular Weight434.82 g/mol
Exact Mass434.11
IUPAC Name(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)C2C3CN(CC(F)(F)F)CC32)N1
InChIInChI=1S/C18H19ClF4N4O2/c19-11-3-8(1-2-12(11)20)15(26-16(28)13-4-24-17(29)25-13)14-9-5-27(6-10(9)14)7-18(21,22)23/h1-3,9-10,13-15H,4-7H2,(H,26,28)(H2,24,25,29)/t9?,10?,13-,14?,15?/m0/s1
InChIKeyYUNAVGYAZJIKFW-BWULQTGUSA-N
XLogP2.06
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 162520750) is (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(F)c(Cl)c2)C2C3CN(CC(F)(F)F)CC32)N1.
What is the InChIKey of (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is YUNAVGYAZJIKFW-BWULQTGUSA-N. The full InChI is InChI=1S/C18H19ClF4N4O2/c19-11-3-8(1-2-12(11)20)15(26-16(28)13-4-24-17(29)25-13)14-9-5-27(6-10(9)14)7-18(21,22)23/h1-3,9-10,13-15H,4-7H2,(H,26,28)(H2,24,25,29)/t9?,10?,13-,14?,15?/m0/s1.
What are the key properties of (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 434.82 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-chloro-4-fluorophenyl)-[3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 162520750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).