5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide

C22H25ClF3N5O3 — CID 160757639

IUPAC5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(C2CCNCC2)cc1C1=CCCCC1)C(F)(F)F.O=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C19H23F3N2O.C3H2ClN3O2/c20-19(21,22)18(25)24-17-7-6-15(13-8-10-23-11-9-13)12-16(17)14-4-2-1-3-5-14;4-3-5-1(2(8)9)6-7-3/h4,6-7,12-13,23H,1-3,5,8-11H2,(H,24,25);(H,8,9)(H,5,6,7)
InChIKeyRXQHGHXEODMVQV-UHFFFAOYSA-N
MW499.92 g/mol
LogP4.77
Rot. Bonds4

About 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide

5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide (PubChem CID 160757639) has the molecular formula C22H25ClF3N5O3 and a molecular weight of 499.92 g/mol. Its IUPAC name is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide
PubChem CID160757639
Molecular FormulaC22H25ClF3N5O3
Molecular Weight499.92 g/mol
Exact Mass499.16
IUPAC Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ccc(C2CCNCC2)cc1C1=CCCCC1)C(F)(F)F.O=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C19H23F3N2O.C3H2ClN3O2/c20-19(21,22)18(25)24-17-7-6-15(13-8-10-23-11-9-13)12-16(17)14-4-2-1-3-5-14;4-3-5-1(2(8)9)6-7-3/h4,6-7,12-13,23H,1-3,5,8-11H2,(H,24,25);(H,8,9)(H,5,6,7)
InChIKeyRXQHGHXEODMVQV-UHFFFAOYSA-N
XLogP4.77
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.92
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157062816
2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)
CID 172783438
N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide
CID 87454782
(4-cyano-1H-pyrrol-2-yl) N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]carbamate
CID 122698803
N-[2-(cyclopenten-1-yl)-4-piperidin-4-ylphenyl]-5-isocyano-1H-imidazole-2-carboxamide
CID 59128588
5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160858228
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158666624
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11634981
5-chloro-N-[2-(cyclohexen-1-yl)-4-[(2S,6R)-2,6-dimethylpiperidin-4-yl]phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 89103016
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1,1-dioxothian-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 70850156
2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
CID 68500079
5-cyano-N-[2-(cyclopenten-1-yl)-4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11678443

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide (CID 160757639) is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide is O=C(Nc1ccc(C2CCNCC2)cc1C1=CCCCC1)C(F)(F)F.O=C(O)c1n[nH]c(Cl)n1.
What is the InChIKey of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide?
The InChIKey is RXQHGHXEODMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O.C3H2ClN3O2/c20-19(21,22)18(25)24-17-7-6-15(13-8-10-23-11-9-13)12-16(17)14-4-2-1-3-5-14;4-3-5-1(2(8)9)6-7-3/h4,6-7,12-13,23H,1-3,5,8-11H2,(H,24,25);(H,8,9)(H,5,6,7).
What are the key properties of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide?
5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide has a molecular weight of 499.92 g/mol, XLogP of 4.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 160757639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).