3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid

C16H18ClF2NO4 — CID 138056724

IUPAC3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C16H18ClF2NO4/c17-12-8-11(4-5-13(12)24-16(18)19)15(23)20-7-1-2-10(9-20)3-6-14(21)22/h4-5,8,10,16H,1-3,6-7,9H2,(H,21,22)
InChIKeyHTTUKTUYRBRUCZ-UHFFFAOYSA-N
MW361.77 g/mol
LogP3.66
Rot. Bonds6

About 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid

3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid (PubChem CID 138056724) has the molecular formula C16H18ClF2NO4 and a molecular weight of 361.77 g/mol. Its IUPAC name is 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid
PubChem CID138056724
Molecular FormulaC16H18ClF2NO4
Molecular Weight361.77 g/mol
Exact Mass361.09
IUPAC Name3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)c2ccc(OC(F)F)c(Cl)c2)C1
InChIInChI=1S/C16H18ClF2NO4/c17-12-8-11(4-5-13(12)24-16(18)19)15(23)20-7-1-2-10(9-20)3-6-14(21)22/h4-5,8,10,16H,1-3,6-7,9H2,(H,21,22)
InChIKeyHTTUKTUYRBRUCZ-UHFFFAOYSA-N
XLogP3.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3-chloro-4-iodobenzoyl)piperidin-3-yl]propanoic acid
CID 103219048
3-[(3R)-1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 95031817
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
(3-chloro-4-hydroxyphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371633
(3S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 25394612
3-[1-[4-methoxy-3-(tetrazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid
CID 120536453
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
3-[1-(4-sulfamoylbenzoyl)piperidin-3-yl]propanoic acid
CID 90649672
(3-chloro-4-fluorophenyl)-[3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 70783009
[(3R,8aS)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4-(difluoromethoxy)phenyl]methanone
CID 167960351
3-[(3S)-1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 124697707

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid (CID 138056724) is 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C(=O)c2ccc(OC(F)F)c(Cl)c2)C1.
What is the InChIKey of 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid?
The InChIKey is HTTUKTUYRBRUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NO4/c17-12-8-11(4-5-13(12)24-16(18)19)15(23)20-7-1-2-10(9-20)3-6-14(21)22/h4-5,8,10,16H,1-3,6-7,9H2,(H,21,22).
What are the key properties of 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid?
3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid has a molecular weight of 361.77 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-chloro-4-(difluoromethoxy)benzoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 138056724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).