2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide

C24H22ClF4N3O — CID 143463064

IUPAC2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide
SMILES[H]/N=C(/C1=C(C(=O)Nc2cc(N3CCCC3)ccc2C(F)(F)F)CCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H22ClF4N3O/c25-19-9-6-14(12-20(19)26)22(30)16-4-3-5-17(16)23(33)31-21-13-15(32-10-1-2-11-32)7-8-18(21)24(27,28)29/h6-9,12-13,30H,1-5,10-11H2,(H,31,33)/b30-22+
InChIKeyZVHRYNUVAUQLGW-JBASAIQMSA-N
MW479.91 g/mol
LogP6.59
Rot. Bonds5

About 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide

2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide (PubChem CID 143463064) has the molecular formula C24H22ClF4N3O and a molecular weight of 479.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide
PubChem CID143463064
Molecular FormulaC24H22ClF4N3O
Molecular Weight479.91 g/mol
Exact Mass479.14
IUPAC Name2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide
SMILES[H]/N=C(/C1=C(C(=O)Nc2cc(N3CCCC3)ccc2C(F)(F)F)CCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H22ClF4N3O/c25-19-9-6-14(12-20(19)26)22(30)16-4-3-5-17(16)23(33)31-21-13-15(32-10-1-2-11-32)7-8-18(21)24(27,28)29/h6-9,12-13,30H,1-5,10-11H2,(H,31,33)/b30-22+
InChIKeyZVHRYNUVAUQLGW-JBASAIQMSA-N
XLogP6.59
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide?
The IUPAC name of 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide (CID 143463064) is 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide.
What is the SMILES notation for 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide?
The canonical SMILES for 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide is [H]/N=C(/C1=C(C(=O)Nc2cc(N3CCCC3)ccc2C(F)(F)F)CCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide?
The InChIKey is ZVHRYNUVAUQLGW-JBASAIQMSA-N. The full InChI is InChI=1S/C24H22ClF4N3O/c25-19-9-6-14(12-20(19)26)22(30)16-4-3-5-17(16)23(33)31-21-13-15(32-10-1-2-11-32)7-8-18(21)24(27,28)29/h6-9,12-13,30H,1-5,10-11H2,(H,31,33)/b30-22+.
What are the key properties of 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide?
2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide has a molecular weight of 479.91 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorobenzenecarboximidoyl)-N-[5-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]cyclopentene-1-carboxamide is sourced from PubChem (CID 143463064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).