4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide

C21H21ClFN3O — CID 138608827

IUPAC4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccnc(C2CC2)c1)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H21ClFN3O/c22-17-4-3-16(19(23)12-17)11-14-6-9-26(10-7-14)21(27)25-18-5-8-24-20(13-18)15-1-2-15/h3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,24,25,27)
InChIKeyCQDDZNJRVQFMEI-UHFFFAOYSA-N
MW385.87 g/mol
LogP5.46
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide

4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide (PubChem CID 138608827) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide
PubChem CID138608827
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccnc(C2CC2)c1)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C21H21ClFN3O/c22-17-4-3-16(19(23)12-17)11-14-6-9-26(10-7-14)21(27)25-18-5-8-24-20(13-18)15-1-2-15/h3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,24,25,27)
InChIKeyCQDDZNJRVQFMEI-UHFFFAOYSA-N
XLogP5.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.87
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-cyano-2,6-difluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide
CID 138608830
4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2,3-dimethyl-4-pyridinyl)piperidine-1-carboxamide
CID 138687839
4-[(4-chloro-2-fluorophenyl)methylidene]-N-[(Z)-(1,3-diamino-3-oxopropylidene)carbamothioyl]piperidine-1-carboxamide
CID 145428476
4-(7-chloroquinolin-4-yl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 21101797
N-[4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]phenyl]-1,3-thiazole-4-carboxamide
CID 66692496
N-[(Z)-(1-amino-3-cyanopropylidene)carbamothioyl]-4-[(4-chloro-2-fluorophenyl)methylidene]piperidine-1-carboxamide
CID 145428464
4-[4-[(2,5-difluorophenyl)methylidene]piperidin-1-yl]-N-pyridin-2-ylpiperidine-1-carboxamide
CID 141321235
3-[2-fluoro-4-(piperidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156921
4-(6-chloro-1H-benzimidazol-2-yl)-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 1429871
4-[(5-chloro-3-fluoro-2-pyridinyl)methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 138630460
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
4-(3-amino-7-chloro-2-cyclopropylquinolin-4-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 174476195

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide (CID 138608827) is 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide is O=C(Nc1ccnc(C2CC2)c1)N1CCC(=Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide?
The InChIKey is CQDDZNJRVQFMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c22-17-4-3-16(19(23)12-17)11-14-6-9-26(10-7-14)21(27)25-18-5-8-24-20(13-18)15-1-2-15/h3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,24,25,27).
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide?
4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide has a molecular weight of 385.87 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylidene]-N-(2-cyclopropyl-4-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 138608827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).