(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide

C18H20ClF5N4O2 — CID 167527916

About (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide

(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 167527916) has the molecular formula C18H20ClF5N4O2 and a molecular weight of 454.83 g/mol. Its IUPAC name is (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 167527916
• Molecular Formula: C18H20ClF5N4O2
• Molecular Weight: 454.83 g/mol
• Exact Mass: 454.12
• IUPAC Name: (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
• SMILES: O=C1NC[C@@H](C(=O)N[C@H](c2ccc(F)c(Cl)c2F)[C@@H]2CCCCN2CC(F)(F)F)N1
• InChI: InChI=1S/C18H20ClF5N4O2/c19-13-10(20)5-4-9(14(13)21)15(27-16(29)11-7-25-17(30)26-11)12-3-1-2-6-28(12)8-18(22,23)24/h4-5,11-12,15H,1-3,6-8H2,(H,27,29)(H2,25,26,30)/t11-,12-,15+/m0/s1
• InChIKey: RBWGCPSJSPYYNR-SLEUVZQESA-N
• XLogP: 2.87
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.83
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide (CID 167527916) is (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide is O=C1NC[C@@H](C(=O)N[C@H](c2ccc(F)c(Cl)c2F)[C@@H]2CCCCN2CC(F)(F)F)N1.

What is the InChIKey of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

The InChIKey is RBWGCPSJSPYYNR-SLEUVZQESA-N. The full InChI is InChI=1S/C18H20ClF5N4O2/c19-13-10(20)5-4-9(14(13)21)15(27-16(29)11-7-25-17(30)26-11)12-3-1-2-6-28(12)8-18(22,23)24/h4-5,11-12,15H,1-3,6-8H2,(H,27,29)(H2,25,26,30)/t11-,12-,15+/m0/s1.

What are the key properties of (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide?

(4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 454.83 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 167527916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).