N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide

C27H30ClFN4O3 — CID 171681827

IUPACN-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(C2CCN(C(=O)Cc3c(Cl)ccc(OC)c3F)CC2)cc1
InChIInChI=1S/C27H30ClFN4O3/c1-4-33-23(15-17(2)31-33)27(35)30-20-7-5-18(6-8-20)19-11-13-32(14-12-19)25(34)16-21-22(28)9-10-24(36-3)26(21)29/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,30,35)
InChIKeyIZEZBLXZJCSZHK-UHFFFAOYSA-N
MW513.01 g/mol
LogP5.21
Rot. Bonds7

About N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 171681827) has the molecular formula C27H30ClFN4O3 and a molecular weight of 513.01 g/mol. Its IUPAC name is N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID171681827
Molecular FormulaC27H30ClFN4O3
Molecular Weight513.01 g/mol
Exact Mass512.20
IUPAC NameN-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1ccc(C2CCN(C(=O)Cc3c(Cl)ccc(OC)c3F)CC2)cc1
InChIInChI=1S/C27H30ClFN4O3/c1-4-33-23(15-17(2)31-33)27(35)30-20-7-5-18(6-8-20)19-11-13-32(14-12-19)25(34)16-21-22(28)9-10-24(36-3)26(21)29/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,30,35)
InChIKeyIZEZBLXZJCSZHK-UHFFFAOYSA-N
XLogP5.21
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.01
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[4-[1-(2-fluoro-4-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
CID 171685417
4-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-2-methoxybenzoic acid
CID 136546905
N'-(4-fluorophenyl)-N-[4-[1-[2-(4-methoxy-3-methylphenyl)acetyl]piperidin-4-yl]phenyl]propanediamide
CID 171678318
N-(3,4-dimethoxyphenyl)-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 5299210
N-[4-[1-[3-(2-fluoro-4-methoxyphenyl)propanoyl]piperidin-4-yl]phenyl]-4-methyl-5-nitropyridine-2-carboxamide
CID 171685130
2-ethyl-5-methyl-N-(4-propylsulfanylphenyl)pyrazole-3-carboxamide
CID 131946446
2-ethyl-N-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrazole-3-carboxamide
CID 71999243
2-ethyl-N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 77113127
1-[4-(4-chloro-3-fluoro-5-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 146652443
N-[4-[1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidin-4-yl]phenyl]-4-fluoro-1,3-dimethylpyrazole-5-carboxamide
CID 171684799
N-[4-[1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-5-methyl-2-(trifluoromethyl)furan-3-carboxamide
CID 171683216

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 171681827) is N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)Nc1ccc(C2CCN(C(=O)Cc3c(Cl)ccc(OC)c3F)CC2)cc1.
What is the InChIKey of N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is IZEZBLXZJCSZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O3/c1-4-33-23(15-17(2)31-33)27(35)30-20-7-5-18(6-8-20)19-11-13-32(14-12-19)25(34)16-21-22(28)9-10-24(36-3)26(21)29/h5-10,15,19H,4,11-14,16H2,1-3H3,(H,30,35).
What are the key properties of N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 513.01 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]piperidin-4-yl]phenyl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 171681827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).