(3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide

C27H32N4O2 — CID 92580740

IUPAC(3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIInChI=1S/C27H32N4O2/c1-19(2)23-16-24(30-29-23)25(32)31-15-9-14-27(18-31,26(33)28-3)17-21-12-7-8-13-22(21)20-10-5-4-6-11-20/h4-8,10-13,16,19H,9,14-15,17-18H2,1-3H3,(H,28,33)(H,29,30)/t27-/m1/s1
InChIKeyMZZWMQPBEROVLE-HHHXNRCGSA-N
MW444.58 g/mol
LogP4.41
Rot. Bonds6

About (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide

(3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide (PubChem CID 92580740) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide
PubChem CID92580740
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide
SMILESCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIInChI=1S/C27H32N4O2/c1-19(2)23-16-24(30-29-23)25(32)31-15-9-14-27(18-31,26(33)28-3)17-21-12-7-8-13-22(21)20-10-5-4-6-11-20/h4-8,10-13,16,19H,9,14-15,17-18H2,1-3H3,(H,28,33)(H,29,30)/t27-/m1/s1
InChIKeyMZZWMQPBEROVLE-HHHXNRCGSA-N
XLogP4.41
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide (CID 92580740) is (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide is CNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cc(C(C)C)[nH]n2)C1.
What is the InChIKey of (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide?
The InChIKey is MZZWMQPBEROVLE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19(2)23-16-24(30-29-23)25(32)31-15-9-14-27(18-31,26(33)28-3)17-21-12-7-8-13-22(21)20-10-5-4-6-11-20/h4-8,10-13,16,19H,9,14-15,17-18H2,1-3H3,(H,28,33)(H,29,30)/t27-/m1/s1.
What are the key properties of (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide?
(3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-methyl-3-[(2-phenylphenyl)methyl]-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92580740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).