N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide

C18H20ClF4N3O2 — CID 175417237

IUPACN-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NCC(C(=O)N[C@@H](CC2CCC(F)(F)CC2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C18H20ClF4N3O2/c19-14-11(20)2-1-10(15(14)21)12(7-9-3-5-18(22,23)6-4-9)25-16(27)13-8-24-17(28)26-13/h1-2,9,12-13H,3-8H2,(H,25,27)(H2,24,26,28)/t12-,13?/m0/s1
InChIKeyGXQHKLCRIAOBGF-UEWDXFNNSA-N
MW421.82 g/mol
LogP3.67
Rot. Bonds5

About N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide

N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 175417237) has the molecular formula C18H20ClF4N3O2 and a molecular weight of 421.82 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID175417237
Molecular FormulaC18H20ClF4N3O2
Molecular Weight421.82 g/mol
Exact Mass421.12
IUPAC NameN-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NCC(C(=O)N[C@@H](CC2CCC(F)(F)CC2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C18H20ClF4N3O2/c19-14-11(20)2-1-10(15(14)21)12(7-9-3-5-18(22,23)6-4-9)25-16(27)13-8-24-17(28)26-13/h1-2,9,12-13H,3-8H2,(H,25,27)(H2,24,26,28)/t12-,13?/m0/s1
InChIKeyGXQHKLCRIAOBGF-UEWDXFNNSA-N
XLogP3.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide (CID 175417237) is N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide is O=C1NCC(C(=O)N[C@@H](CC2CCC(F)(F)CC2)c2ccc(F)c(Cl)c2F)N1.
What is the InChIKey of N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is GXQHKLCRIAOBGF-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H20ClF4N3O2/c19-14-11(20)2-1-10(15(14)21)12(7-9-3-5-18(22,23)6-4-9)25-16(27)13-8-24-17(28)26-13/h1-2,9,12-13H,3-8H2,(H,25,27)(H2,24,26,28)/t12-,13?/m0/s1.
What are the key properties of N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide?
N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 421.82 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-2,4-difluorophenyl)-2-(4,4-difluorocyclohexyl)ethyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 175417237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).