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

C17H12ClF5N4O3 — CID 162520765

IUPAC(4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(OC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C17H12ClF5N4O3/c18-12-9(19)3-2-8(13(12)20)14(27-15(28)10-6-25-16(29)26-10)7-1-4-11(24-5-7)30-17(21,22)23/h1-5,10,14H,6H2,(H,27,28)(H2,25,26,29)/t10-,14?/m0/s1
InChIKeySWVVATLQSDSVEQ-XLLULAGJSA-N
MW450.75 g/mol
LogP2.80
Rot. Bonds5

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

(4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 162520765) has the molecular formula C17H12ClF5N4O3 and a molecular weight of 450.75 g/mol. Its IUPAC name is (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID162520765
Molecular FormulaC17H12ClF5N4O3
Molecular Weight450.75 g/mol
Exact Mass450.05
IUPAC Name(4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NC[C@@H](C(=O)NC(c2ccc(OC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C17H12ClF5N4O3/c18-12-9(19)3-2-8(13(12)20)14(27-15(28)10-6-25-16(29)26-10)7-1-4-11(24-5-7)30-17(21,22)23/h1-5,10,14H,6H2,(H,27,28)(H2,25,26,29)/t10-,14?/m0/s1
InChIKeySWVVATLQSDSVEQ-XLLULAGJSA-N
XLogP2.80
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 52.80
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-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 162520765) is (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)NC(c2ccc(OC(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1.
What is the InChIKey of (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is SWVVATLQSDSVEQ-XLLULAGJSA-N. The full InChI is InChI=1S/C17H12ClF5N4O3/c18-12-9(19)3-2-8(13(12)20)14(27-15(28)10-6-25-16(29)26-10)7-1-4-11(24-5-7)30-17(21,22)23/h1-5,10,14H,6H2,(H,27,28)(H2,25,26,29)/t10-,14?/m0/s1.
What are the key properties of (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 450.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 162520765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).