N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide

C16H11ClF5N5O2 — CID 175417223

IUPACN-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NCC(C(=O)N[C@@H](c2cnc(C(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C16H11ClF5N5O2/c17-10-8(18)2-1-7(11(10)19)12(27-13(28)9-5-25-15(29)26-9)6-3-23-14(24-4-6)16(20,21)22/h1-4,9,12H,5H2,(H,27,28)(H2,25,26,29)/t9?,12-/m0/s1
InChIKeyQIRMTHIFWZKUSR-ACGXKRRESA-N
MW435.74 g/mol
LogP2.31
Rot. Bonds4

About N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide

N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 175417223) has the molecular formula C16H11ClF5N5O2 and a molecular weight of 435.74 g/mol. Its IUPAC name is N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID175417223
Molecular FormulaC16H11ClF5N5O2
Molecular Weight435.74 g/mol
Exact Mass435.05
IUPAC NameN-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
SMILESO=C1NCC(C(=O)N[C@@H](c2cnc(C(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1
InChIInChI=1S/C16H11ClF5N5O2/c17-10-8(18)2-1-7(11(10)19)12(27-13(28)9-5-25-15(29)26-9)6-3-23-14(24-4-6)16(20,21)22/h1-4,9,12H,5H2,(H,27,28)(H2,25,26,29)/t9?,12-/m0/s1
InChIKeyQIRMTHIFWZKUSR-ACGXKRRESA-N
XLogP2.31
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 52.31
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 N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 175417223) is N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NCC(C(=O)N[C@@H](c2cnc(C(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1.
What is the InChIKey of N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is QIRMTHIFWZKUSR-ACGXKRRESA-N. The full InChI is InChI=1S/C16H11ClF5N5O2/c17-10-8(18)2-1-7(11(10)19)12(27-13(28)9-5-25-15(29)26-9)6-3-23-14(24-4-6)16(20,21)22/h1-4,9,12H,5H2,(H,27,28)(H2,25,26,29)/t9?,12-/m0/s1.
What are the key properties of N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?
N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 435.74 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 175417223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).