N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide

C21H19ClFN5O2 — CID 18084499

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19ClFN5O2/c22-16-3-6-19(28-13-24-12-25-28)18(11-16)26-20(29)14-7-9-27(10-8-14)21(30)15-1-4-17(23)5-2-15/h1-6,11-14H,7-10H2,(H,26,29)
InChIKeyKDLJYVLUFFXYDV-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.55
Rot. Bonds4

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide (PubChem CID 18084499) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
PubChem CID18084499
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H19ClFN5O2/c22-16-3-6-19(28-13-24-12-25-28)18(11-16)26-20(29)14-7-9-27(10-8-14)21(30)15-1-4-17(23)5-2-15/h1-6,11-14H,7-10H2,(H,26,29)
InChIKeyKDLJYVLUFFXYDV-UHFFFAOYSA-N
XLogP3.55
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-1-phenylcyclopropane-1-carboxamide
CID 8025189
4-chloro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2330456
2-chloro-4-fluoro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24399068
[4-(3-Chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24816819
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979155
N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24980967
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 24983026
N1-(5-chloro-2-(1H-1,2,4-triazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 53326296
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135715117
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 9267240
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 8023982
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 16258696

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide (CID 18084499) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide is O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
The InChIKey is KDLJYVLUFFXYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c22-16-3-6-19(28-13-24-12-25-28)18(11-16)26-20(29)14-7-9-27(10-8-14)21(30)15-1-4-17(23)5-2-15/h1-6,11-14H,7-10H2,(H,26,29).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide has a molecular weight of 427.87 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 18084499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).