2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide

C27H29ClFN3O4 — CID 171678349

IUPAC2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide
SMILESCCc1noc(C)c1C(=O)N1CCC(c2ccc(NC(=O)Cc3c(Cl)ccc(OC)c3F)cc2)CC1
InChIInChI=1S/C27H29ClFN3O4/c1-4-22-25(16(2)36-31-22)27(34)32-13-11-18(12-14-32)17-5-7-19(8-6-17)30-24(33)15-20-21(28)9-10-23(35-3)26(20)29/h5-10,18H,4,11-15H2,1-3H3,(H,30,33)
InChIKeyLJXISLFUXOMILF-UHFFFAOYSA-N
MW514.00 g/mol
LogP5.55
Rot. Bonds7

About 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide

2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide (PubChem CID 171678349) has the molecular formula C27H29ClFN3O4 and a molecular weight of 514.00 g/mol. Its IUPAC name is 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide
PubChem CID171678349
Molecular FormulaC27H29ClFN3O4
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Name2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide
SMILESCCc1noc(C)c1C(=O)N1CCC(c2ccc(NC(=O)Cc3c(Cl)ccc(OC)c3F)cc2)CC1
InChIInChI=1S/C27H29ClFN3O4/c1-4-22-25(16(2)36-31-22)27(34)32-13-11-18(12-14-32)17-5-7-19(8-6-17)30-24(33)15-20-21(28)9-10-23(35-3)26(20)29/h5-10,18H,4,11-15H2,1-3H3,(H,30,33)
InChIKeyLJXISLFUXOMILF-UHFFFAOYSA-N
XLogP5.55
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171685417
N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 171681827
2-(4-chloro-2-methoxyphenyl)-N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171681053
2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide
CID 171683190
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17409724
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43416021
N-[4-[1-(4,5-dichloro-2-fluorobenzoyl)piperidin-4-yl]phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 171683468
[(3R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 42402755
(3-ethyl-5-methyl-1,2-oxazol-4-yl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 70765790
3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide
CID 171682939
N-(2-chlorophenyl)-2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]acetamide
CID 9372195
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
CID 171678318

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide?
The IUPAC name of 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) is 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide is CCc1noc(C)c1C(=O)N1CCC(c2ccc(NC(=O)Cc3c(Cl)ccc(OC)c3F)cc2)CC1.
What is the InChIKey of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide?
The InChIKey is LJXISLFUXOMILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O4/c1-4-22-25(16(2)36-31-22)27(34)32-13-11-18(12-14-32)17-5-7-19(8-6-17)30-24(33)15-20-21(28)9-10-23(35-3)26(20)29/h5-10,18H,4,11-15H2,1-3H3,(H,30,33).
What are the key properties of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide?
2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide has a molecular weight of 514.00 g/mol, XLogP of 5.55, 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-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 171678349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).