trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide

C24H30FN5O4S — CID 59992073

IUPACtrans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(S(=O)(=O)c2cccnc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H30FN5O4S/c25-18-9-7-17(8-10-18)22(23(26)31)28-24(32)20-5-1-2-6-21(20)29-12-14-30(15-13-29)35(33,34)19-4-3-11-27-16-19/h3-4,7-11,16,20-22H,1-2,5-6,12-15H2,(H2,26,31)(H,28,32)/t20-,21-,22+/m1/s1
InChIKeyCUVDYTZYHYMWPD-VSKRKVRLSA-N
MW503.60 g/mol
LogP1.43
Rot. Bonds7

About trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide (PubChem CID 59992073) has the molecular formula C24H30FN5O4S and a molecular weight of 503.60 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide
PubChem CID59992073
Molecular FormulaC24H30FN5O4S
Molecular Weight503.60 g/mol
Exact Mass503.20
IUPAC Nametrans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(S(=O)(=O)c2cccnc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H30FN5O4S/c25-18-9-7-17(8-10-18)22(23(26)31)28-24(32)20-5-1-2-6-21(20)29-12-14-30(15-13-29)35(33,34)19-4-3-11-27-16-19/h3-4,7-11,16,20-22H,1-2,5-6,12-15H2,(H2,26,31)(H,28,32)/t20-,21-,22+/m1/s1
InChIKeyCUVDYTZYHYMWPD-VSKRKVRLSA-N
XLogP1.43
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N'-(4-fluorobenzoyl)-1-pyridin-3-ylsulfonylpiperidine-4-carbohydrazide
CID 30885794
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992127
N-[(4-fluorophenyl)methyl]-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 3242560
N-[(4-methylphenyl)-phenylmethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43071749
N-[(4-chlorophenyl)-phenylmethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43071922
N-(3,3-diphenylpropyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 30892157
trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 59992087
N-cycloheptyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 4137817
N-(1-pyridin-3-ylethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43066226

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide (CID 59992073) is trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide is NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1N1CCN(S(=O)(=O)c2cccnc2)CC1)c1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide?
The InChIKey is CUVDYTZYHYMWPD-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H30FN5O4S/c25-18-9-7-17(8-10-18)22(23(26)31)28-24(32)20-5-1-2-6-21(20)29-12-14-30(15-13-29)35(33,34)19-4-3-11-27-16-19/h3-4,7-11,16,20-22H,1-2,5-6,12-15H2,(H2,26,31)(H,28,32)/t20-,21-,22+/m1/s1.
What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 59992073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).