(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide

C12H18F3N5O — CID 94120170

IUPAC(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-2-19-8-17-18-10(19)6-16-11(21)20-5-3-4-9(7-20)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,21)/t9-/m0/s1
InChIKeyGJIZFQKJWTXNIE-VIFPVBQESA-N
MW305.30 g/mol
LogP1.78
Rot. Bonds3

About (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide

(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide (PubChem CID 94120170) has the molecular formula C12H18F3N5O and a molecular weight of 305.30 g/mol. Its IUPAC name is (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
PubChem CID94120170
Molecular FormulaC12H18F3N5O
Molecular Weight305.30 g/mol
Exact Mass305.15
IUPAC Name(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O/c1-2-19-8-17-18-10(19)6-16-11(21)20-5-3-4-9(7-20)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,21)/t9-/m0/s1
InChIKeyGJIZFQKJWTXNIE-VIFPVBQESA-N
XLogP1.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-3-(trifluoromethyl)piperidine-1-carboxamide
CID 45236235
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea
CID 47218838
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-1-carboxamide
CID 47252889
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]urea
CID 51082968
4-(azepan-1-ylmethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 53505211
N-(3-methoxypropyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53521953
4-ethyl-5-(3-piperidinyl)-2-[2-(1H-1,2,4-triazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56705547
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-N-methylpiperidine-1,4-dicarboxamide
CID 71892913
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 71892920
1-[3-(4-Methylpiperidin-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71893532
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
4-(diethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 72153018

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide (CID 94120170) is (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide is CCn1cnnc1CNC(=O)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
The InChIKey is GJIZFQKJWTXNIE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18F3N5O/c1-2-19-8-17-18-10(19)6-16-11(21)20-5-3-4-9(7-20)12(13,14)15/h8-9H,2-7H2,1H3,(H,16,21)/t9-/m0/s1.
What are the key properties of (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide?
(3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide has a molecular weight of 305.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide is sourced from PubChem (CID 94120170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).