(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide

C27H33FN4O4 — CID 142234603

IUPAC(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C27H33FN4O4/c1-36-23-12-11-19(17-21(23)28)27(35)32-15-13-31(14-16-32)22-10-6-5-9-20(22)26(34)30-24(25(29)33)18-7-3-2-4-8-18/h2-4,7-8,11-12,17,20,22,24H,5-6,9-10,13-16H2,1H3,(H2,29,33)(H,30,34)/t20-,22?,24+/m1/s1
InChIKeyGYSJUIPMCLGVGE-KTAMEUSZSA-N
MW496.58 g/mol
LogP2.49
Rot. Bonds7

About (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide

(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 142234603) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
PubChem CID142234603
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
SMILESCOc1ccc(C(=O)N2CCN(C3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc1F
InChIInChI=1S/C27H33FN4O4/c1-36-23-12-11-19(17-21(23)28)27(35)32-15-13-31(14-16-32)22-10-6-5-9-20(22)26(34)30-24(25(29)33)18-7-3-2-4-8-18/h2-4,7-8,11-12,17,20,22,24H,5-6,9-10,13-16H2,1H3,(H2,29,33)(H,30,34)/t20-,22?,24+/m1/s1
InChIKeyGYSJUIPMCLGVGE-KTAMEUSZSA-N
XLogP2.49
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992058
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992087
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992127
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
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-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide
CID 59991989
trans-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 142234602
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
(3,4-dimethoxyphenyl)-[4-[methoxy(phenyl)methyl]piperidin-1-yl]methanone
CID 110357787

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide (CID 142234603) is (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide is COc1ccc(C(=O)N2CCN(C3CCCC[C@H]3C(=O)N[C@H](C(N)=O)c3ccccc3)CC2)cc1F.
What is the InChIKey of (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is GYSJUIPMCLGVGE-KTAMEUSZSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-36-23-12-11-19(17-21(23)28)27(35)32-15-13-31(14-16-32)22-10-6-5-9-20(22)26(34)30-24(25(29)33)18-7-3-2-4-8-18/h2-4,7-8,11-12,17,20,22,24H,5-6,9-10,13-16H2,1H3,(H2,29,33)(H,30,34)/t20-,22?,24+/m1/s1.
What are the key properties of (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide?
(1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142234603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).