tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate

C31H47N5O3 — CID 121345789

IUPACtert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C31H47N5O3/c1-20-11-14-25(21(2)18-20)32-28(37)24-19-35(29(38)39-31(6,7)8)17-15-23(24)27-34-33-26(36(27)22-12-13-22)10-9-16-30(3,4)5/h11,14,18,22-24H,9-10,12-13,15-17,19H2,1-8H3,(H,32,37)/t23-,24-/m0/s1
InChIKeyKZVCHLKHPRAAPG-ZEQRLZLVSA-N
MW537.75 g/mol
LogP6.58
Rot. Bonds7

About tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 121345789) has the molecular formula C31H47N5O3 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID121345789
Molecular FormulaC31H47N5O3
Molecular Weight537.75 g/mol
Exact Mass537.37
IUPAC Nametert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C31H47N5O3/c1-20-11-14-25(21(2)18-20)32-28(37)24-19-35(29(38)39-31(6,7)8)17-15-23(24)27-34-33-26(36(27)22-12-13-22)10-9-16-30(3,4)5/h11,14,18,22-24H,9-10,12-13,15-17,19H2,1-8H3,(H,32,37)/t23-,24-/m0/s1
InChIKeyKZVCHLKHPRAAPG-ZEQRLZLVSA-N
XLogP6.58
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-acetyl-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 121345716
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxylate
CID 121340265
(2S,3S)-2-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methyl-6-oxopiperidine-3-carboxamide
CID 121345932
acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide
CID 144615147
(3S,4S)-1-acetyl-4-[5-(4,4-dimethylpentyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)pyrrolidine-3-carboxamide
CID 121346240
(3R)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121345936
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hept-6-enamide
CID 144615400
1-[(3R,4R)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]-2-(2,4-dimethylphenyl)ethanone
CID 161129310
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
trans-(1R,2R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-methoxycyclopentane-1-carboxamide
CID 121345749
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
4-[4-cyclopropyl-5-(3,3-dimethylbutyl)-1,2,4-triazol-3-yl]-1-(2,4-dimethylphenyl)butan-2-one
CID 153101298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate (CID 121345789) is tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is KZVCHLKHPRAAPG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H47N5O3/c1-20-11-14-25(21(2)18-20)32-28(37)24-19-35(29(38)39-31(6,7)8)17-15-23(24)27-34-33-26(36(27)22-12-13-22)10-9-16-30(3,4)5/h11,14,18,22-24H,9-10,12-13,15-17,19H2,1-8H3,(H,32,37)/t23-,24-/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 537.75 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 121345789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).