N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide

C27H33N5O2 — CID 167375381

IUPACN-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33N5O2/c1-18(19-5-7-22(8-6-19)27(2,3)4)29-25(33)21-11-15-32(16-12-21)26(34)24-17-23(30-31-24)20-9-13-28-14-10-20/h5-10,13-14,17-18,21H,11-12,15-16H2,1-4H3,(H,29,33)(H,30,31)/t18-/m1/s1
InChIKeyOEBPNBPPWGZBSW-GOSISDBHSA-N
MW459.59 g/mol
LogP4.50
Rot. Bonds5

About N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide

N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide (PubChem CID 167375381) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
PubChem CID167375381
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC NameN-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
SMILESC[C@@H](NC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H33N5O2/c1-18(19-5-7-22(8-6-19)27(2,3)4)29-25(33)21-11-15-32(16-12-21)26(34)24-17-23(30-31-24)20-9-13-28-14-10-20/h5-10,13-14,17-18,21H,11-12,15-16H2,1-4H3,(H,29,33)(H,30,31)/t18-/m1/s1
InChIKeyOEBPNBPPWGZBSW-GOSISDBHSA-N
XLogP4.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide (CID 167375381) is N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide is C[C@@H](NC(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide?
The InChIKey is OEBPNBPPWGZBSW-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-18(19-5-7-22(8-6-19)27(2,3)4)29-25(33)21-11-15-32(16-12-21)26(34)24-17-23(30-31-24)20-9-13-28-14-10-20/h5-10,13-14,17-18,21H,11-12,15-16H2,1-4H3,(H,29,33)(H,30,31)/t18-/m1/s1.
What are the key properties of N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide?
N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 167375381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).