(4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide

C17H13ClF5N5O2 — CID 71461556

IUPAC(4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide
SMILESCN1C(=O)N(c2cc(C(F)(F)F)ncn2)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl
InChIInChI=1S/C17H13ClF5N5O2/c1-27-10(15(29)24-5-8-2-3-9(19)14(20)13(8)18)6-28(16(27)30)12-4-11(17(21,22)23)25-7-26-12/h2-4,7,10H,5-6H2,1H3,(H,24,29)/t10-/m0/s1
InChIKeyNKOVRTRXVRFXIM-JTQLQIEISA-N
MW449.77 g/mol
LogP2.98
Rot. Bonds4

About (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide

(4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide (PubChem CID 71461556) has the molecular formula C17H13ClF5N5O2 and a molecular weight of 449.77 g/mol. Its IUPAC name is (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide
PubChem CID71461556
Molecular FormulaC17H13ClF5N5O2
Molecular Weight449.77 g/mol
Exact Mass449.07
IUPAC Name(4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide
SMILESCN1C(=O)N(c2cc(C(F)(F)F)ncn2)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl
InChIInChI=1S/C17H13ClF5N5O2/c1-27-10(15(29)24-5-8-2-3-9(19)14(20)13(8)18)6-28(16(27)30)12-4-11(17(21,22)23)25-7-26-12/h2-4,7,10H,5-6H2,1H3,(H,24,29)/t10-/m0/s1
InChIKeyNKOVRTRXVRFXIM-JTQLQIEISA-N
XLogP2.98
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide (CID 71461556) is (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide is CN1C(=O)N(c2cc(C(F)(F)F)ncn2)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl.
What is the InChIKey of (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide?
The InChIKey is NKOVRTRXVRFXIM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13ClF5N5O2/c1-27-10(15(29)24-5-8-2-3-9(19)14(20)13(8)18)6-28(16(27)30)12-4-11(17(21,22)23)25-7-26-12/h2-4,7,10H,5-6H2,1H3,(H,24,29)/t10-/m0/s1.
What are the key properties of (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide?
(4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide has a molecular weight of 449.77 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 71461556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).