2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide

C25H27ClN4O4 — CID 134278472

IUPAC2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@H](c3ccnn3C)C2)cc1OC
InChIInChI=1S/C25H27ClN4O4/c1-29-21(10-12-27-29)18-15-30(25(32)16-8-9-22(33-2)23(14-16)34-3)13-11-20(18)28-24(31)17-6-4-5-7-19(17)26/h4-10,12,14,18,20H,11,13,15H2,1-3H3,(H,28,31)/t18-,20+/m1/s1
InChIKeyASJSRNTXXYYLKF-QUCCMNQESA-N
MW482.97 g/mol
LogP3.52
Rot. Bonds6

About 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide

2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide (PubChem CID 134278472) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide
PubChem CID134278472
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@H](c3ccnn3C)C2)cc1OC
InChIInChI=1S/C25H27ClN4O4/c1-29-21(10-12-27-29)18-15-30(25(32)16-8-9-22(33-2)23(14-16)34-3)13-11-20(18)28-24(31)17-6-4-5-7-19(17)26/h4-10,12,14,18,20H,11,13,15H2,1-3H3,(H,28,31)/t18-,20+/m1/s1
InChIKeyASJSRNTXXYYLKF-QUCCMNQESA-N
XLogP3.52
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
CID 134278213
2-chloro-N-[(3S,4R)-1-(5-chloro-6-methoxypyridine-3-carbonyl)-3-phenylpiperidin-4-yl]benzamide
CID 134279035
2-chloro-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935229
2-amino-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119945642
N-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935228
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
N-[1-[4-[(2-chlorophenyl)methoxy]-3-methoxybenzoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512397
2-chloro-N-[4-(3,4-dimethoxybenzoyl)-1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278359
2-chloro-N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]benzamide
CID 108550857
2-chloro-N-[4-(2-methoxypyridine-4-carbonyl)-1-methyl-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-7-yl]benzamide
CID 134278343
2-methylsulfonyl-N-[(3S,4R)-3-phenyl-1-(quinoxaline-6-carbonyl)piperidin-4-yl]benzamide
CID 134278239
2-chloro-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-1H-imidazole-5-carboxamide
CID 155957395

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide (CID 134278472) is 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide is COc1ccc(C(=O)N2CC[C@H](NC(=O)c3ccccc3Cl)[C@H](c3ccnn3C)C2)cc1OC.
What is the InChIKey of 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide?
The InChIKey is ASJSRNTXXYYLKF-QUCCMNQESA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-29-21(10-12-27-29)18-15-30(25(32)16-8-9-22(33-2)23(14-16)34-3)13-11-20(18)28-24(31)17-6-4-5-7-19(17)26/h4-10,12,14,18,20H,11,13,15H2,1-3H3,(H,28,31)/t18-,20+/m1/s1.
What are the key properties of 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide?
2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide has a molecular weight of 482.97 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 134278472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).