(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide

C29H34ClN5O3 — CID 142522134

IUPAC(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
SMILESCc1ccccc1N1CCC(Oc2ccc(NC(=O)[C@H]3CCCCN3C(=O)Cn3cccn3)cc2Cl)CC1
InChIInChI=1S/C29H34ClN5O3/c1-21-7-2-3-8-25(21)33-17-12-23(13-18-33)38-27-11-10-22(19-24(27)30)32-29(37)26-9-4-5-16-35(26)28(36)20-34-15-6-14-31-34/h2-3,6-8,10-11,14-15,19,23,26H,4-5,9,12-13,16-18,20H2,1H3,(H,32,37)/t26-/m1/s1
InChIKeyRQEGUICATJARQS-AREMUKBSSA-N
MW536.08 g/mol
LogP4.91
Rot. Bonds7

About (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide

(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide (PubChem CID 142522134) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
PubChem CID142522134
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
SMILESCc1ccccc1N1CCC(Oc2ccc(NC(=O)[C@H]3CCCCN3C(=O)Cn3cccn3)cc2Cl)CC1
InChIInChI=1S/C29H34ClN5O3/c1-21-7-2-3-8-25(21)33-17-12-23(13-18-33)38-27-11-10-22(19-24(27)30)32-29(37)26-9-4-5-16-35(26)28(36)20-34-15-6-14-31-34/h2-3,6-8,10-11,14-15,19,23,26H,4-5,9,12-13,16-18,20H2,1H3,(H,32,37)/t26-/m1/s1
InChIKeyRQEGUICATJARQS-AREMUKBSSA-N
XLogP4.91
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide
CID 137455183
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455224
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455285
tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 142522190
1-acetyl-N-[3-fluoro-4-(1-phenylpiperidin-4-yl)oxyphenyl]piperidine-2-carboxamide
CID 137455203
N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
CID 137455060
N-(3,4-dichlorophenyl)-1-[2-(4-oxocinnolin-1-yl)acetyl]piperidine-2-carboxamide
CID 55669948
N-(3,4-dichlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)piperidine-2-carboxamide
CID 55760332
N-[4-methyl-3-[(2-pyrazol-1-ylacetyl)amino]phenyl]cyclopentanecarboxamide
CID 131941436
N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55874024
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide (CID 142522134) is (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide is Cc1ccccc1N1CCC(Oc2ccc(NC(=O)[C@H]3CCCCN3C(=O)Cn3cccn3)cc2Cl)CC1.
What is the InChIKey of (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide?
The InChIKey is RQEGUICATJARQS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-21-7-2-3-8-25(21)33-17-12-23(13-18-33)38-27-11-10-22(19-24(27)30)32-29(37)26-9-4-5-16-35(26)28(36)20-34-15-6-14-31-34/h2-3,6-8,10-11,14-15,19,23,26H,4-5,9,12-13,16-18,20H2,1H3,(H,32,37)/t26-/m1/s1.
What are the key properties of (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide?
(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide has a molecular weight of 536.08 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide is sourced from PubChem (CID 142522134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).