1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide

C18H22FN5O2 — CID 86834222

IUPAC1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1
InChIInChI=1S/C18H22FN5O2/c1-2-3-17(25)23-8-6-13(7-9-23)18(26)22-14-4-5-16(15(19)10-14)24-12-20-11-21-24/h4-5,10-13H,2-3,6-9H2,1H3,(H,22,26)
InChIKeyTWXLAAONAVDBQP-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.38
Rot. Bonds5

About 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide

1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide (PubChem CID 86834222) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
PubChem CID86834222
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
SMILESCCCC(=O)N1CCC(C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1
InChIInChI=1S/C18H22FN5O2/c1-2-3-17(25)23-8-6-13(7-9-23)18(26)22-14-4-5-16(15(19)10-14)24-12-20-11-21-24/h4-5,10-13H,2-3,6-9H2,1H3,(H,22,26)
InChIKeyTWXLAAONAVDBQP-UHFFFAOYSA-N
XLogP2.38
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95163305
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 60945171
(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 61165185
1-butanoyl-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 113007300
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 60573648
4-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pentanamide;hydrochloride
CID 120560590
2-(ethylamino)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62836603
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 60944539
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119293733

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide (CID 86834222) is 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide is CCCC(=O)N1CCC(C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1.
What is the InChIKey of 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is TWXLAAONAVDBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-2-3-17(25)23-8-6-13(7-9-23)18(26)22-14-4-5-16(15(19)10-14)24-12-20-11-21-24/h4-5,10-13H,2-3,6-9H2,1H3,(H,22,26).
What are the key properties of 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide?
1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 86834222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).