2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide

C17H17ClF4N2O2 — CID 175918436

IUPAC2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)C[C@@H]1F)c1ccc(F)cc1Cl
InChIInChI=1S/C17H17ClF4N2O2/c18-12-5-10(19)1-2-11(12)15(25)23-14-8-24(7-13(14)20)16(26)9-3-4-17(21,22)6-9/h1-2,5,9,13-14H,3-4,6-8H2,(H,23,25)/t9?,13-,14+/m0/s1
InChIKeyAMHWDBUPRXVFPI-VOPCEASESA-N
MW392.78 g/mol
LogP3.19
Rot. Bonds3

About 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide

2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide (PubChem CID 175918436) has the molecular formula C17H17ClF4N2O2 and a molecular weight of 392.78 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide
PubChem CID175918436
Molecular FormulaC17H17ClF4N2O2
Molecular Weight392.78 g/mol
Exact Mass392.09
IUPAC Name2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)C[C@@H]1F)c1ccc(F)cc1Cl
InChIInChI=1S/C17H17ClF4N2O2/c18-12-5-10(19)1-2-11(12)15(25)23-14-8-24(7-13(14)20)16(26)9-3-4-17(21,22)6-9/h1-2,5,9,13-14H,3-4,6-8H2,(H,23,25)/t9?,13-,14+/m0/s1
InChIKeyAMHWDBUPRXVFPI-VOPCEASESA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 175918432
N-(2-aminocyclopentyl)-2-chloro-4-fluorobenzamide
CID 63251463
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-fluoro-4-methylbenzamide
CID 155252761
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155252248
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-methylbenzamide
CID 175918449
2-[(2-chloro-4-fluorobenzoyl)amino]-1-methylcyclopentane-1-carboxylic acid
CID 82760189
2-chloro-N-[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]-4-fluorobenzamide
CID 99970364
(3,3-difluorocyclopentyl)-(3-fluoro-4-propan-2-ylpyrrolidin-1-yl)methanone
CID 153329609
[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51329356
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-fluorobenzamide
CID 155253032

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide (CID 175918436) is 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide is O=C(N[C@@H]1CN(C(=O)C2CCC(F)(F)C2)C[C@@H]1F)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide?
The InChIKey is AMHWDBUPRXVFPI-VOPCEASESA-N. The full InChI is InChI=1S/C17H17ClF4N2O2/c18-12-5-10(19)1-2-11(12)15(25)23-14-8-24(7-13(14)20)16(26)9-3-4-17(21,22)6-9/h1-2,5,9,13-14H,3-4,6-8H2,(H,23,25)/t9?,13-,14+/m0/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide?
2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide has a molecular weight of 392.78 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 175918436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).