trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide

C26H33FN4O2 — CID 142234602

IUPACtrans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESNC(=O)C(NC(=O)[C@H]1CCCC[C@@H]1N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O2/c27-21-12-10-20(11-13-21)24(25(28)32)29-26(33)22-8-4-5-9-23(22)31-16-14-30(15-17-31)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2,(H2,28,32)(H,29,33)/t22-,23-,24?/m0/s1
InChIKeyUCLPLENFHPBBDA-NTZARQNWSA-N
MW452.57 g/mol
LogP2.84
Rot. Bonds7

About trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide

trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide (PubChem CID 142234602) has the molecular formula C26H33FN4O2 and a molecular weight of 452.57 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide
PubChem CID142234602
Molecular FormulaC26H33FN4O2
Molecular Weight452.57 g/mol
Exact Mass452.26
IUPAC Nametrans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESNC(=O)C(NC(=O)[C@H]1CCCC[C@@H]1N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C26H33FN4O2/c27-21-12-10-20(11-13-21)24(25(28)32)29-26(33)22-8-4-5-9-23(22)31-16-14-30(15-17-31)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2,(H2,28,32)(H,29,33)/t22-,23-,24?/m0/s1
InChIKeyUCLPLENFHPBBDA-NTZARQNWSA-N
XLogP2.84
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide;trans-(1S,2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-piperazin-1-ylcyclohexane-1-carboxamide
CID 159017930
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 59992073
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992087
(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 142234603
3-[4-[(1R,2R)-2-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]carbamoyl]cyclohexyl]phenyl]propanoic acid
CID 59111384
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992021
(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030633
1-benzyl-N-[(1S)-1-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 94024263
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111358
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[N-(dimethylcarbamoyl)-4-fluoroanilino]methyl]phenyl]cyclohexane-1-carboxamide
CID 59111400
(1R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 142030641

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide (CID 142234602) is trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide is NC(=O)C(NC(=O)[C@H]1CCCC[C@@H]1N1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1.
What is the InChIKey of trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide?
The InChIKey is UCLPLENFHPBBDA-NTZARQNWSA-N. The full InChI is InChI=1S/C26H33FN4O2/c27-21-12-10-20(11-13-21)24(25(28)32)29-26(33)22-8-4-5-9-23(22)31-16-14-30(15-17-31)18-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2,(H2,28,32)(H,29,33)/t22-,23-,24?/m0/s1.
What are the key properties of trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide?
trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide has a molecular weight of 452.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 142234602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).