N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide

C26H33N5O2 — CID 143864478

IUPACN-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](C)NC(=O)C2CCNCC2)cc1
InChIInChI=1S/C26H33N5O2/c1-19(28-26(32)22-14-16-27-17-15-22)25-30-29-24(13-10-20-6-4-3-5-7-20)31(25)18-21-8-11-23(33-2)12-9-21/h3-9,11-12,19,22,27H,10,13-18H2,1-2H3,(H,28,32)/t19-/m1/s1
InChIKeyTUIFYNVGRAWBON-LJQANCHMSA-N
MW447.58 g/mol
LogP3.30
Rot. Bonds9

About N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide

N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (PubChem CID 143864478) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
PubChem CID143864478
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC NameN-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](C)NC(=O)C2CCNCC2)cc1
InChIInChI=1S/C26H33N5O2/c1-19(28-26(32)22-14-16-27-17-15-22)25-30-29-24(13-10-20-6-4-3-5-7-20)31(25)18-21-8-11-23(33-2)12-9-21/h3-9,11-12,19,22,27H,10,13-18H2,1-2H3,(H,28,32)/t19-/m1/s1
InChIKeyTUIFYNVGRAWBON-LJQANCHMSA-N
XLogP3.30
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide (CID 143864478) is N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](C)NC(=O)C2CCNCC2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is TUIFYNVGRAWBON-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19(28-26(32)22-14-16-27-17-15-22)25-30-29-24(13-10-20-6-4-3-5-7-20)31(25)18-21-8-11-23(33-2)12-9-21/h3-9,11-12,19,22,27H,10,13-18H2,1-2H3,(H,28,32)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide?
N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 143864478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).