1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate

C28H28Cl2F4N2O6 — CID 157330313

IUPAC1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(C(=O)O)CC1
InChIInChI=1S/C15H16ClF2NO3.C13H12ClF2NO3/c1-2-22-14(21)15(18)5-7-19(8-6-15)13(20)10-3-4-12(17)11(16)9-10;14-9-7-8(1-2-10(9)15)11(18)17-5-3-13(16,4-6-17)12(19)20/h3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2,(H,19,20)
InChIKeyBFFBVVXSYJXOOH-UHFFFAOYSA-N
MW635.44 g/mol
LogP5.49
Rot. Bonds5

About 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate

1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate (PubChem CID 157330313) has the molecular formula C28H28Cl2F4N2O6 and a molecular weight of 635.44 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Name1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate
PubChem CID157330313
Molecular FormulaC28H28Cl2F4N2O6
Molecular Weight635.44 g/mol
Exact Mass634.13
IUPAC Name1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(C(=O)O)CC1
InChIInChI=1S/C15H16ClF2NO3.C13H12ClF2NO3/c1-2-22-14(21)15(18)5-7-19(8-6-15)13(20)10-3-4-12(17)11(16)9-10;14-9-7-8(1-2-10(9)15)11(18)17-5-3-13(16,4-6-17)12(19)20/h3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2,(H,19,20)
InChIKeyBFFBVVXSYJXOOH-UHFFFAOYSA-N
XLogP5.49
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.44
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992
ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
1-(3-chloro-4-fluorobenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162595
(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
CID 129384140
(3-chloro-4-fluorophenyl)-[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124870354
3-benzyl-8-(3-chloro-4-fluorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 83278772
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
CID 158929508
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
1-(3-chloro-4-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251452

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate?
The IUPAC name of 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate (CID 157330313) is 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(C(=O)O)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate?
The InChIKey is BFFBVVXSYJXOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO3.C13H12ClF2NO3/c1-2-22-14(21)15(18)5-7-19(8-6-15)13(20)10-3-4-12(17)11(16)9-10;14-9-7-8(1-2-10(9)15)11(18)17-5-3-13(16,4-6-17)12(19)20/h3-4,9H,2,5-8H2,1H3;1-2,7H,3-6H2,(H,19,20).
What are the key properties of 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate?
1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate has a molecular weight of 635.44 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 157330313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).