1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C16H21F3N6O — CID 72898822

IUPAC1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C16H21F3N6O/c1-2-25-13(10-23-8-5-20-11-23)21-22-15(25)12-3-6-24(7-4-12)14(26)9-16(17,18)19/h5,8,11-12H,2-4,6-7,9-10H2,1H3
InChIKeyPLXFWWCECKEYQM-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.20
Rot. Bonds5

About 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 72898822) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID72898822
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C16H21F3N6O/c1-2-25-13(10-23-8-5-20-11-23)21-22-15(25)12-3-6-24(7-4-12)14(26)9-16(17,18)19/h5,8,11-12H,2-4,6-7,9-10H2,1H3
InChIKeyPLXFWWCECKEYQM-UHFFFAOYSA-N
XLogP2.20
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-imidazol-1-ylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53505813
methyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70738536
4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[2-methyl-3-(1-pyrrolidinyl)propanoyl]piperidine
CID 70752396
isopropyl 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70757583
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 72142705
N,N-dimethyl-2-{2-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine
CID 72853722
4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine
CID 72871457
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 86769639
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxy-2-methylpropanoyl)piperidine
CID 72837672
1-[(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]cyclopropanamine
CID 72851669
1-{[(cyclopropylmethyl)thio]acetyl}-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
CID 72887826

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 72898822) is 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is CCn1c(Cn2ccnc2)nnc1C1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is PLXFWWCECKEYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-2-25-13(10-23-8-5-20-11-23)21-22-15(25)12-3-6-24(7-4-12)14(26)9-16(17,18)19/h5,8,11-12H,2-4,6-7,9-10H2,1H3.
What are the key properties of 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 370.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 72898822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).