N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide

C27H33N5O — CID 45244515

IUPACN-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
SMILESCc1ccccc1-c1cccc(CN2CCCCC2CCn2cc(C(=O)NC3CC3)nn2)c1
InChIInChI=1S/C27H33N5O/c1-20-7-2-3-11-25(20)22-9-6-8-21(17-22)18-31-15-5-4-10-24(31)14-16-32-19-26(29-30-32)27(33)28-23-12-13-23/h2-3,6-9,11,17,19,23-24H,4-5,10,12-16,18H2,1H3,(H,28,33)
InChIKeyKAEZUEKBXMPQOE-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.59
Rot. Bonds8

About N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide

N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide (PubChem CID 45244515) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
PubChem CID45244515
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC NameN-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide
SMILESCc1ccccc1-c1cccc(CN2CCCCC2CCn2cc(C(=O)NC3CC3)nn2)c1
InChIInChI=1S/C27H33N5O/c1-20-7-2-3-11-25(20)22-9-6-8-21(17-22)18-31-15-5-4-10-24(31)14-16-32-19-26(29-30-32)27(33)28-23-12-13-23/h2-3,6-9,11,17,19,23-24H,4-5,10,12-16,18H2,1H3,(H,28,33)
InChIKeyKAEZUEKBXMPQOE-UHFFFAOYSA-N
XLogP4.59
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide?
The IUPAC name of N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide (CID 45244515) is N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide is Cc1ccccc1-c1cccc(CN2CCCCC2CCn2cc(C(=O)NC3CC3)nn2)c1.
What is the InChIKey of N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide?
The InChIKey is KAEZUEKBXMPQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-20-7-2-3-11-25(20)22-9-6-8-21(17-22)18-31-15-5-4-10-24(31)14-16-32-19-26(29-30-32)27(33)28-23-12-13-23/h2-3,6-9,11,17,19,23-24H,4-5,10,12-16,18H2,1H3,(H,28,33).
What are the key properties of N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide?
N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[2-[1-[[3-(2-methylphenyl)phenyl]methyl]piperidin-2-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 45244515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).