N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

C22H21Cl3F4N2O — CID 162597536

About N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 162597536) has the molecular formula C22H21Cl3F4N2O and a molecular weight of 511.77 g/mol. Its IUPAC name is N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 162597536
• Molecular Formula: C22H21Cl3F4N2O
• Molecular Weight: 511.77 g/mol
• Exact Mass: 510.07
• IUPAC Name: N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1ccc(N2CC[C@](C3C=C(Cl)C(Cl)=C(Cl)C3)(C(F)(F)F)C2)cc1F)C1CC1
• InChI: InChI=1S/C22H21Cl3F4N2O/c23-16-7-14(8-17(24)19(16)25)21(22(27,28)29)5-6-31(11-21)15-4-3-13(18(26)9-15)10-30-20(32)12-1-2-12/h3-4,7,9,12,14H,1-2,5-6,8,10-11H2,(H,30,32)/t14?,21-/m0/s1
• InChIKey: AGQIFRTZVDPTHL-YNNZGITBSA-N
• XLogP: 6.44
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.77
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?

The IUPAC name of N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (CID 162597536) is N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?

The canonical SMILES for N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(N2CC[C@](C3C=C(Cl)C(Cl)=C(Cl)C3)(C(F)(F)F)C2)cc1F)C1CC1.

What is the InChIKey of N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?

The InChIKey is AGQIFRTZVDPTHL-YNNZGITBSA-N. The full InChI is InChI=1S/C22H21Cl3F4N2O/c23-16-7-14(8-17(24)19(16)25)21(22(27,28)29)5-6-31(11-21)15-4-3-13(18(26)9-15)10-30-20(32)12-1-2-12/h3-4,7,9,12,14H,1-2,5-6,8,10-11H2,(H,30,32)/t14?,21-/m0/s1.

What are the key properties of N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?

N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 511.77 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 162597536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).