(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide

C18H14ClF5N4O3 — CID 162520779

IUPAC(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)N[C@@H](c2ccc(OCC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C18H14ClF5N4O3/c19-13-10(20)3-2-9(14(13)21)15(28-16(29)11-6-26-17(30)27-11)8-1-4-12(25-5-8)31-7-18(22,23)24/h1-5,11,15H,6-7H2,(H,28,29)(H2,26,27,30)/t11-,15-/m0/s1
InChIKeyJTWRCRZRTAEBLY-NHYWBVRUSA-N
MW464.78 g/mol
LogP2.84
Rot. Bonds6

About (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 162520779) has the molecular formula C18H14ClF5N4O3 and a molecular weight of 464.78 g/mol. Its IUPAC name is (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID162520779
Molecular FormulaC18H14ClF5N4O3
Molecular Weight464.78 g/mol
Exact Mass464.07
IUPAC Name(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)N[C@@H](c2ccc(OCC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C18H14ClF5N4O3/c19-13-10(20)3-2-9(14(13)21)15(28-16(29)11-6-26-17(30)27-11)8-1-4-12(25-5-8)31-7-18(22,23)24/h1-5,11,15H,6-7H2,(H,28,29)(H2,26,27,30)/t11-,15-/m0/s1
InChIKeyJTWRCRZRTAEBLY-NHYWBVRUSA-N
XLogP2.84
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.78
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 162520779) is (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)N[C@@H](c2ccc(OCC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1.
What is the InChIKey of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is JTWRCRZRTAEBLY-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H14ClF5N4O3/c19-13-10(20)3-2-9(14(13)21)15(28-16(29)11-6-26-17(30)27-11)8-1-4-12(25-5-8)31-7-18(22,23)24/h1-5,11,15H,6-7H2,(H,28,29)(H2,26,27,30)/t11-,15-/m0/s1.
What are the key properties of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 464.78 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 162520779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).