2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide

C27H24ClF2N3O5 — CID 171685417

IUPAC2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(Cl)c(CC(=O)Nc2ccc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4F)CC3)cc2)c1F
InChIInChI=1S/C27H24ClF2N3O5/c1-38-24-9-8-22(28)21(26(24)30)15-25(34)31-18-4-2-16(3-5-18)17-10-12-32(13-11-17)27(35)20-7-6-19(33(36)37)14-23(20)29/h2-9,14,17H,10-13,15H2,1H3,(H,31,34)
InChIKeyMRVQLHMTJHHGLM-UHFFFAOYSA-N
MW543.95 g/mol
LogP5.74
Rot. Bonds7

About 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide

2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide (PubChem CID 171685417) has the molecular formula C27H24ClF2N3O5 and a molecular weight of 543.95 g/mol. Its IUPAC name is 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
PubChem CID171685417
Molecular FormulaC27H24ClF2N3O5
Molecular Weight543.95 g/mol
Exact Mass543.14
IUPAC Name2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
SMILESCOc1ccc(Cl)c(CC(=O)Nc2ccc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4F)CC3)cc2)c1F
InChIInChI=1S/C27H24ClF2N3O5/c1-38-24-9-8-22(28)21(26(24)30)15-25(34)31-18-4-2-16(3-5-18)17-10-12-32(13-11-17)27(35)20-7-6-19(33(36)37)14-23(20)29/h2-9,14,17H,10-13,15H2,1H3,(H,31,34)
InChIKeyMRVQLHMTJHHGLM-UHFFFAOYSA-N
XLogP5.74
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.95
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide
CID 171678349
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
2-(4-chloro-2-methoxyphenyl)-N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171681053
N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 171681827
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543750
2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171683900
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
N-[4-[1-(4,5-dimethoxy-2-methylbenzoyl)piperidin-4-yl]phenyl]-2-(4-fluorophenoxy)acetamide
CID 171685696
1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 55899749

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide (CID 171685417) is 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide is COc1ccc(Cl)c(CC(=O)Nc2ccc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4F)CC3)cc2)c1F.
What is the InChIKey of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?
The InChIKey is MRVQLHMTJHHGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O5/c1-38-24-9-8-22(28)21(26(24)30)15-25(34)31-18-4-2-16(3-5-18)17-10-12-32(13-11-17)27(35)20-7-6-19(33(36)37)14-23(20)29/h2-9,14,17H,10-13,15H2,1H3,(H,31,34).
What are the key properties of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?
2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide has a molecular weight of 543.95 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 171685417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).