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

C27H26ClFN2O4 — CID 134278213

IUPAC2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C27H26ClFN2O4/c1-34-24-12-9-18(15-25(24)35-2)27(33)31-14-13-23(21(16-31)17-7-10-19(29)11-8-17)30-26(32)20-5-3-4-6-22(20)28/h3-12,15,21,23H,13-14,16H2,1-2H3,(H,30,32)/t21-,23-/m1/s1
InChIKeyGFBDKMAQPPGBGK-FYYLOGMGSA-N
MW496.97 g/mol
LogP4.92
Rot. Bonds6

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

2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide (PubChem CID 134278213) has the molecular formula C27H26ClFN2O4 and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
PubChem CID134278213
Molecular FormulaC27H26ClFN2O4
Molecular Weight496.97 g/mol
Exact Mass496.16
IUPAC Name2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide
SMILESCOc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C27H26ClFN2O4/c1-34-24-12-9-18(15-25(24)35-2)27(33)31-14-13-23(21(16-31)17-7-10-19(29)11-8-17)30-26(32)20-5-3-4-6-22(20)28/h3-12,15,21,23H,13-14,16H2,1-2H3,(H,30,32)/t21-,23-/m1/s1
InChIKeyGFBDKMAQPPGBGK-FYYLOGMGSA-N
XLogP4.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(3R,4S)-1-(3,4-dimethoxybenzoyl)-3-(2-methylpyrazol-3-yl)piperidin-4-yl]benzamide
CID 134278472
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-(difluoromethoxy)-N-[(3S,4S)-1-(5,6-dimethoxypyridine-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]piperidin-4-yl]benzamide
CID 134278768
N-[(3S,4R)-1-(2,3-dihydro-1H-benzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 135135274
N-[(3S,4R)-1-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-2-(trifluoromethoxy)benzamide
CID 134278157
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide (CID 134278213) is 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide is COc1ccc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide?
The InChIKey is GFBDKMAQPPGBGK-FYYLOGMGSA-N. The full InChI is InChI=1S/C27H26ClFN2O4/c1-34-24-12-9-18(15-25(24)35-2)27(33)31-14-13-23(21(16-31)17-7-10-19(29)11-8-17)30-26(32)20-5-3-4-6-22(20)28/h3-12,15,21,23H,13-14,16H2,1-2H3,(H,30,32)/t21-,23-/m1/s1.
What are the key properties of 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide?
2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide has a molecular weight of 496.97 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4R)-1-(3,4-dimethoxybenzoyl)-3-(4-fluorophenyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 134278213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).