(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide

C20H14ClF7N4O2 — CID 168966839

About (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide (PubChem CID 168966839) has the molecular formula C20H14ClF7N4O2 and a molecular weight of 510.80 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 168966839
• Molecular Formula: C20H14ClF7N4O2
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.07
• IUPAC Name: (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide
• SMILES: CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2c(n1)CCC2(F)F)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C20H14ClF7N4O2/c1-31(11-3-2-9(22)15(21)16(11)23)17(33)12-7-29-18(34)32(12)13-6-8(20(26,27)28)14-10(30-13)4-5-19(14,24)25/h2-3,6,12H,4-5,7H2,1H3,(H,29,34)/t12-/m0/s1
• InChIKey: XCSBHYHCQMKQKK-LBPRGKRZSA-N
• XLogP: 4.63
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.80
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide (CID 168966839) is (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2c(n1)CCC2(F)F)c1ccc(F)c(Cl)c1F.

What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?

The InChIKey is XCSBHYHCQMKQKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H14ClF7N4O2/c1-31(11-3-2-9(22)15(21)16(11)23)17(33)12-7-29-18(34)32(12)13-6-8(20(26,27)28)14-10(30-13)4-5-19(14,24)25/h2-3,6,12H,4-5,7H2,1H3,(H,29,34)/t12-/m0/s1.

What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide?

(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide has a molecular weight of 510.80 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-3-[5,5-difluoro-4-(trifluoromethyl)-6,7-dihydrocyclopenta[b]pyridin-2-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 168966839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).