(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide

C28H41N5O — CID 121346140

IUPAC(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CN(C)CC[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C28H41N5O/c1-17(2)12-20-14-21(15-20)26-30-31-27(33(26)22-7-8-22)23-10-11-32(5)16-24(23)28(34)29-25-9-6-18(3)13-19(25)4/h6,9,13,17,20-24H,7-8,10-12,14-16H2,1-5H3,(H,29,34)/t20?,21?,23-,24-/m0/s1
InChIKeySCOBGZSQIQVPNC-SHNULKBRSA-N
MW463.67 g/mol
LogP5.44
Rot. Bonds7

About (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide

(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide (PubChem CID 121346140) has the molecular formula C28H41N5O and a molecular weight of 463.67 g/mol. Its IUPAC name is (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
PubChem CID121346140
Molecular FormulaC28H41N5O
Molecular Weight463.67 g/mol
Exact Mass463.33
IUPAC Name(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CN(C)CC[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C28H41N5O/c1-17(2)12-20-14-21(15-20)26-30-31-27(33(26)22-7-8-22)23-10-11-32(5)16-24(23)28(34)29-25-9-6-18(3)13-19(25)4/h6,9,13,17,20-24H,7-8,10-12,14-16H2,1-5H3,(H,29,34)/t20?,21?,23-,24-/m0/s1
InChIKeySCOBGZSQIQVPNC-SHNULKBRSA-N
XLogP5.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide
CID 121345502
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345920
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121346222
3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346230
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N',N'-dimethylhexanediamide
CID 121345503
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345902
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
CID 121345913
3-[4-cyclopropyl-5-(3-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346049

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide (CID 121346140) is (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CN(C)CC[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide?
The InChIKey is SCOBGZSQIQVPNC-SHNULKBRSA-N. The full InChI is InChI=1S/C28H41N5O/c1-17(2)12-20-14-21(15-20)26-30-31-27(33(26)22-7-8-22)23-10-11-32(5)16-24(23)28(34)29-25-9-6-18(3)13-19(25)4/h6,9,13,17,20-24H,7-8,10-12,14-16H2,1-5H3,(H,29,34)/t20?,21?,23-,24-/m0/s1.
What are the key properties of (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide?
(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide has a molecular weight of 463.67 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 121346140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).