1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid

C27H32FN3O5 — CID 170414129

IUPAC1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(CC(=O)N(c2ccccc2)[C@H]2CCCOC2)(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN3O5/c1-29(21-11-9-20(28)10-12-21)26(35)30-15-13-27(14-16-30,25(33)34)18-24(32)31(22-6-3-2-4-7-22)23-8-5-17-36-19-23/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeySATLTFGNGQPENI-QHCPKHFHSA-N
MW497.57 g/mol
LogP4.15
Rot. Bonds6

About 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid

1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 170414129) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID170414129
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Name1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(CC(=O)N(c2ccccc2)[C@H]2CCCOC2)(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H32FN3O5/c1-29(21-11-9-20(28)10-12-21)26(35)30-15-13-27(14-16-30,25(33)34)18-24(32)31(22-6-3-2-4-7-22)23-8-5-17-36-19-23/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,33,34)/t23-/m0/s1
InChIKeySATLTFGNGQPENI-QHCPKHFHSA-N
XLogP4.15
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid (CID 170414129) is 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid is CN(C(=O)N1CCC(CC(=O)N(c2ccccc2)[C@H]2CCCOC2)(C(=O)O)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is SATLTFGNGQPENI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-29(21-11-9-20(28)10-12-21)26(35)30-15-13-27(14-16-30,25(33)34)18-24(32)31(22-6-3-2-4-7-22)23-8-5-17-36-19-23/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3,(H,33,34)/t23-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid?
1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-methylcarbamoyl]-4-[2-(N-[(3S)-oxan-3-yl]anilino)-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 170414129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).