(3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide

C16H19ClFN5O — CID 97126014

IUPAC(3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(CCn2cc(-c3ccc(F)c(Cl)c3)nn2)C1
InChIInChI=1S/C16H19ClFN5O/c17-13-8-11(3-4-14(13)18)15-10-23(21-20-15)7-6-22-5-1-2-12(9-22)16(19)24/h3-4,8,10,12H,1-2,5-7,9H2,(H2,19,24)/t12-/m0/s1
InChIKeyTZBRXBCHRQUZGS-LBPRGKRZSA-N
MW351.81 g/mol
LogP1.93
Rot. Bonds5

About (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide

(3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide (PubChem CID 97126014) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide
PubChem CID97126014
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name(3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(CCn2cc(-c3ccc(F)c(Cl)c3)nn2)C1
InChIInChI=1S/C16H19ClFN5O/c17-13-8-11(3-4-14(13)18)15-10-23(21-20-15)7-6-22-5-1-2-12(9-22)16(19)24/h3-4,8,10,12H,1-2,5-7,9H2,(H2,19,24)/t12-/m0/s1
InChIKeyTZBRXBCHRQUZGS-LBPRGKRZSA-N
XLogP1.93
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide (CID 97126014) is (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(CCn2cc(-c3ccc(F)c(Cl)c3)nn2)C1.
What is the InChIKey of (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide?
The InChIKey is TZBRXBCHRQUZGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c17-13-8-11(3-4-14(13)18)15-10-23(21-20-15)7-6-22-5-1-2-12(9-22)16(19)24/h3-4,8,10,12H,1-2,5-7,9H2,(H2,19,24)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide?
(3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide has a molecular weight of 351.81 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-(3-chloro-4-fluorophenyl)triazol-1-yl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 97126014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).