1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid

C30H29F2N3O4 — CID 170355410

IUPAC1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCN(C(=O)N(c2ccc(F)cc2)C2CC2)CC1)N(c1ccccc1)c1ccccc1F
InChIInChI=1S/C30H29F2N3O4/c31-21-10-12-23(13-11-21)34(24-14-15-24)29(39)33-18-16-30(17-19-33,28(37)38)20-27(36)35(22-6-2-1-3-7-22)26-9-5-4-8-25(26)32/h1-13,24H,14-20H2,(H,37,38)
InChIKeyWMVRKILWYKEHOG-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.98
Rot. Bonds7

About 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid

1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 170355410) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID170355410
Molecular FormulaC30H29F2N3O4
Molecular Weight533.58 g/mol
Exact Mass533.21
IUPAC Name1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCN(C(=O)N(c2ccc(F)cc2)C2CC2)CC1)N(c1ccccc1)c1ccccc1F
InChIInChI=1S/C30H29F2N3O4/c31-21-10-12-23(13-11-21)34(24-14-15-24)29(39)33-18-16-30(17-19-33,28(37)38)20-27(36)35(22-6-2-1-3-7-22)26-9-5-4-8-25(26)32/h1-13,24H,14-20H2,(H,37,38)
InChIKeyWMVRKILWYKEHOG-UHFFFAOYSA-N
XLogP5.98
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(N-cyclohexylanilino)-2-oxoethyl]-1-[ethyl-(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 170355389
4-[2-(N-cyclohexyl-4-fluoroanilino)-2-oxoethyl]-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-4-carboxylic acid
CID 170355523
4-acetyl-4-[2-(N-cyclopentylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-N-methylpiperidine-1-carboxamide
CID 170414297
1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170414129
4-[2-(2-fluoro-N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170342174
4-[2-(N-cyclohexylanilino)-2-oxoethyl]-N-(4-fluorophenyl)-4-(1-hydroxyethenyl)-N-methylpiperidine-1-carboxamide
CID 170414295
4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
CID 175966846
1-methyl-4-[2-oxo-2-(N-phenylanilino)ethyl]piperidine-4-carboxylic acid
CID 170414123
1-(5-fluoro-2,3-dihydroindole-1-carbonyl)-4-[2-[N-(oxan-4-yl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355545
4-[2-(N-[(1S)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-(2,3-dihydroindole-1-carbonyl)piperidine-4-carboxylic acid
CID 170414125
1-[(4-cyclopropylphenyl)methyl]-4-[2-(N-(3,3-difluorocyclohexyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 170355438
2-fluoro-N-(4-fluorophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 46048024

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid (CID 170355410) is 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid is O=C(CC1(C(=O)O)CCN(C(=O)N(c2ccc(F)cc2)C2CC2)CC1)N(c1ccccc1)c1ccccc1F.
What is the InChIKey of 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is WMVRKILWYKEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c31-21-10-12-23(13-11-21)34(24-14-15-24)29(39)33-18-16-30(17-19-33,28(37)38)20-27(36)35(22-6-2-1-3-7-22)26-9-5-4-8-25(26)32/h1-13,24H,14-20H2,(H,37,38).
What are the key properties of 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-(4-fluorophenyl)carbamoyl]-4-[2-(N-(2-fluorophenyl)anilino)-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170355410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).