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

C16H11ClF5N5O2 — CID 162520883

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

(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 162520883) has the molecular formula C16H11ClF5N5O2 and a molecular weight of 435.74 g/mol. Its IUPAC name is (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 162520883
• Molecular Formula: C16H11ClF5N5O2
• Molecular Weight: 435.74 g/mol
• Exact Mass: 435.05
• IUPAC Name: (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
• SMILES: O=C1NC[C@@H](C(=O)N[C@@H](c2cnc(C(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1
• InChI: 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
• InChIKey: QIRMTHIFWZKUSR-CABZTGNLSA-N
• XLogP: 2.31
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.74
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 162520883) is (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)N[C@@H](c2cnc(C(F)(F)F)nc2)c2ccc(F)c(Cl)c2F)N1.

What is the InChIKey of (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The InChIKey is QIRMTHIFWZKUSR-CABZTGNLSA-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 (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

(4S)-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 (4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 162520883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).