(2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone

C30H29F2N3O2 — CID 168971880

IUPAC(2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc(C2CCN(C(=O)c3cc(OCc4ccccc4)c(F)cc3F)CC2)n(-c2ccccc2C)n1
InChIInChI=1S/C30H29F2N3O2/c1-20-8-6-7-11-27(20)35-28(16-21(2)33-35)23-12-14-34(15-13-23)30(36)24-17-29(26(32)18-25(24)31)37-19-22-9-4-3-5-10-22/h3-11,16-18,23H,12-15,19H2,1-2H3
InChIKeyMAVMCPOHXYXQQW-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.37
Rot. Bonds6

About (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone

(2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone (PubChem CID 168971880) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone
PubChem CID168971880
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name(2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone
SMILESCc1cc(C2CCN(C(=O)c3cc(OCc4ccccc4)c(F)cc3F)CC2)n(-c2ccccc2C)n1
InChIInChI=1S/C30H29F2N3O2/c1-20-8-6-7-11-27(20)35-28(16-21(2)33-35)23-12-14-34(15-13-23)30(36)24-17-29(26(32)18-25(24)31)37-19-22-9-4-3-5-10-22/h3-11,16-18,23H,12-15,19H2,1-2H3
InChIKeyMAVMCPOHXYXQQW-UHFFFAOYSA-N
XLogP6.37
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-phenylmethoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 8800006
(2-fluoro-6-methylphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971957
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
5-cyclopropyl-1-(2-ethoxyphenyl)pyrazole-3-carboxylic acid
CID 82361939
methyl 1-[2-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51153897
(3-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971907
[4-(2,4-difluorophenoxy)piperidin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 112836609
2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
CID 86686420
(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971737
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 78829190
ethyl 1-(2-methylphenyl)-6-oxo-4-phenylmethoxypyridazine-3-carboxylate
CID 7588497
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone (CID 168971880) is (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone is Cc1cc(C2CCN(C(=O)c3cc(OCc4ccccc4)c(F)cc3F)CC2)n(-c2ccccc2C)n1.
What is the InChIKey of (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is MAVMCPOHXYXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-20-8-6-7-11-27(20)35-28(16-21(2)33-35)23-12-14-34(15-13-23)30(36)24-17-29(26(32)18-25(24)31)37-19-22-9-4-3-5-10-22/h3-11,16-18,23H,12-15,19H2,1-2H3.
What are the key properties of (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone?
(2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 501.58 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-phenylmethoxyphenyl)-[4-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 168971880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).