ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate

C19H21F3N4O3 — CID 26324126

IUPACethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3C(F)(F)F)nn2)C1
InChIInChI=1S/C19H21F3N4O3/c1-2-29-18(28)14-7-5-9-25(10-14)17(27)16-12-26(24-23-16)11-13-6-3-4-8-15(13)19(20,21)22/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3/t14-/m1/s1
InChIKeyQHCFVTPZSGQZPK-CQSZACIVSA-N
MW410.40 g/mol
LogP2.76
Rot. Bonds5

About ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 26324126) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID26324126
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC Nameethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3C(F)(F)F)nn2)C1
InChIInChI=1S/C19H21F3N4O3/c1-2-29-18(28)14-7-5-9-25(10-14)17(27)16-12-26(24-23-16)11-13-6-3-4-8-15(13)19(20,21)22/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3/t14-/m1/s1
InChIKeyQHCFVTPZSGQZPK-CQSZACIVSA-N
XLogP2.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3S)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate
CID 26324127
[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42287586
ethyl 2-[(2S)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidin-2-yl]acetate
CID 42297998
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
[(3S)-3-(methoxymethyl)piperidin-1-yl]-[1-[(2-methylphenyl)methyl]triazol-4-yl]methanone
CID 26337295
ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42924083
[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-[1-[[2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 28634915
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
N-cyclohexyl-N-prop-2-ynyl-1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 25446260
ethyl (3S)-1-(thiadiazole-4-carbonyl)piperidine-3-carboxylate
CID 81345352
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]methanone
CID 25373858

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate (CID 26324126) is ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(Cc3ccccc3C(F)(F)F)nn2)C1.
What is the InChIKey of ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is QHCFVTPZSGQZPK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-2-29-18(28)14-7-5-9-25(10-14)17(27)16-12-26(24-23-16)11-13-6-3-4-8-15(13)19(20,21)22/h3-4,6,8,12,14H,2,5,7,9-11H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 410.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[1-[[2-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 26324126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).