trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide

C25H31FN4O4S — CID 59991989

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H31FN4O4S/c26-19-10-12-20(13-11-19)35(33,34)30-16-14-29(15-17-30)22-9-5-4-8-21(22)25(32)28-23(24(27)31)18-6-2-1-3-7-18/h1-3,6-7,10-13,21-23H,4-5,8-9,14-17H2,(H2,27,31)(H,28,32)/t21-,22-,23+/m1/s1
InChIKeyXNSOOYUZYQLYHB-ZLNRFVROSA-N
MW502.61 g/mol
LogP2.03
Rot. Bonds7

About trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide (PubChem CID 59991989) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide
PubChem CID59991989
Molecular FormulaC25H31FN4O4S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H31FN4O4S/c26-19-10-12-20(13-11-19)35(33,34)30-16-14-29(15-17-30)22-9-5-4-8-21(22)25(32)28-23(24(27)31)18-6-2-1-3-7-18/h1-3,6-7,10-13,21-23H,4-5,8-9,14-17H2,(H2,27,31)(H,28,32)/t21-,22-,23+/m1/s1
InChIKeyXNSOOYUZYQLYHB-ZLNRFVROSA-N
XLogP2.03
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1S,2S)-N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-benzylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 142234602
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-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992087
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(1H-indole-6-carbonyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992089
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
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxo-1-phenylethyl]benzamide
CID 42925327
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 42378517
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
N-[(4-fluorophenyl)-phenylmethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 55582803
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(S)-(4-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 100669848
N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46441707

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide (CID 59991989) is trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide?
The InChIKey is XNSOOYUZYQLYHB-ZLNRFVROSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c26-19-10-12-20(13-11-19)35(33,34)30-16-14-29(15-17-30)22-9-5-4-8-21(22)25(32)28-23(24(27)31)18-6-2-1-3-7-18/h1-3,6-7,10-13,21-23H,4-5,8-9,14-17H2,(H2,27,31)(H,28,32)/t21-,22-,23+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59991989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).