4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid

C27H31FN2O5 — CID 68881069

IUPAC4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid
SMILESCc1c(F)cccc1C1C(C(=O)N2CCCCC2)CN(C(=O)O)C(C)C1C(=O)c1cccc(O)c1
InChIInChI=1S/C27H31FN2O5/c1-16-20(10-7-11-22(16)28)24-21(26(33)29-12-4-3-5-13-29)15-30(27(34)35)17(2)23(24)25(32)18-8-6-9-19(31)14-18/h6-11,14,17,21,23-24,31H,3-5,12-13,15H2,1-2H3,(H,34,35)
InChIKeyTYJMSMOKIGVEIW-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.43
Rot. Bonds4

About 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid

4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid (PubChem CID 68881069) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid
PubChem CID68881069
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid
SMILESCc1c(F)cccc1C1C(C(=O)N2CCCCC2)CN(C(=O)O)C(C)C1C(=O)c1cccc(O)c1
InChIInChI=1S/C27H31FN2O5/c1-16-20(10-7-11-22(16)28)24-21(26(33)29-12-4-3-5-13-29)15-30(27(34)35)17(2)23(24)25(32)18-8-6-9-19(31)14-18/h6-11,14,17,21,23-24,31H,3-5,12-13,15H2,1-2H3,(H,34,35)
InChIKeyTYJMSMOKIGVEIW-UHFFFAOYSA-N
XLogP4.43
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 68882971
[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69185705
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25100213
[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25099907
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68883367
[(3R,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-pyrrolidin-3-ylpiperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68880359
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
CID 91046657
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 16725783
[(3R,4R,5S)-1-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91099208

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid (CID 68881069) is 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid is Cc1c(F)cccc1C1C(C(=O)N2CCCCC2)CN(C(=O)O)C(C)C1C(=O)c1cccc(O)c1.
What is the InChIKey of 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid?
The InChIKey is TYJMSMOKIGVEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-16-20(10-7-11-22(16)28)24-21(26(33)29-12-4-3-5-13-29)15-30(27(34)35)17(2)23(24)25(32)18-8-6-9-19(31)14-18/h6-11,14,17,21,23-24,31H,3-5,12-13,15H2,1-2H3,(H,34,35).
What are the key properties of 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid?
4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid has a molecular weight of 482.55 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68881069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).