(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide

C28H31FN4O2 — CID 30628505

IUPAC(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O2/c1-21(28(35)31-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23)33-18-16-32(17-19-33)20-26(34)30-25-14-12-24(29)13-15-25/h2-15,21,27H,16-20H2,1H3,(H,30,34)(H,31,35)/t21-/m1/s1
InChIKeyHAQUYVBXMUPLIB-OAQYLSRUSA-N
MW474.58 g/mol
LogP3.68
Rot. Bonds8

About (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide

(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 30628505) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID30628505
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O2/c1-21(28(35)31-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23)33-18-16-32(17-19-33)20-26(34)30-25-14-12-24(29)13-15-25/h2-15,21,27H,16-20H2,1H3,(H,30,34)(H,31,35)/t21-/m1/s1
InChIKeyHAQUYVBXMUPLIB-OAQYLSRUSA-N
XLogP3.68
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 166605704
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2R)-2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 30723875
(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30955884
(2R)-N-(4-fluorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 8774104
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,4,5-trichlorophenyl)propanamide
CID 55364731
(2S)-N-cyclohexyl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51626907
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 62310082
N-(4-fluorophenyl)-2-[4-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]piperazin-1-yl]acetamide
CID 8719392
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
N-(4-fluorophenyl)-2-[4-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]piperazin-1-yl]acetamide
CID 30734011

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 30628505) is (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide is C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is HAQUYVBXMUPLIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-21(28(35)31-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23)33-18-16-32(17-19-33)20-26(34)30-25-14-12-24(29)13-15-25/h2-15,21,27H,16-20H2,1H3,(H,30,34)(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 474.58 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30628505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).