N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C27H30F3N5O4S2 — CID 91333247

IUPACN-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2N2CC[C@](C)(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C27H30F3N5O4S2/c1-26(32-24(36)17-4-3-5-19(14-17)27(28,29)30)12-13-35(25(26)37)23-11-6-20(33-34-31)15-18(23)16-41(38,39)22-9-7-21(40-2)8-10-22/h3-5,7-10,14,18,20,23H,6,11-13,15-16H2,1-2H3,(H,32,36)/t18-,20+,23-,26-/m0/s1
InChIKeyZFGBXLPELLESSF-PLDOSFOGSA-N
MW609.70 g/mol
LogP5.47
Rot. Bonds8

About N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 91333247) has the molecular formula C27H30F3N5O4S2 and a molecular weight of 609.70 g/mol. Its IUPAC name is N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID91333247
Molecular FormulaC27H30F3N5O4S2
Molecular Weight609.70 g/mol
Exact Mass609.17
IUPAC NameN-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2N2CC[C@](C)(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C27H30F3N5O4S2/c1-26(32-24(36)17-4-3-5-19(14-17)27(28,29)30)12-13-35(25(26)37)23-11-6-20(33-34-31)15-18(23)16-41(38,39)22-9-7-21(40-2)8-10-22/h3-5,7-10,14,18,20,23H,6,11-13,15-16H2,1-2H3,(H,32,36)/t18-,20+,23-,26-/m0/s1
InChIKeyZFGBXLPELLESSF-PLDOSFOGSA-N
XLogP5.47
TPSA132.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]carbamate
CID 90896875
(3R)-1-[(1S,2S,4S)-4-azido-2-(benzenesulfonylmethyl)cyclohexyl]-3-[3-(trifluoromethyl)benzoyl]pyrrolidin-2-one
CID 91427347
N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 69034675
N-[2-[[(1S,2R,4R)-4-(diaminomethylideneamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10196769
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
[(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid
CID 69037982
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90787082
[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
CID 69039154
N-[2-[[(1S,2R,4R)-4-(dicyclopropylmethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10129330
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398590
N-[2-[methyl-[(1S,2R,4R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10153247

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 91333247) is N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@@H]2C[C@H](N=[N+]=[N-])CC[C@@H]2N2CC[C@](C)(NC(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZFGBXLPELLESSF-PLDOSFOGSA-N. The full InChI is InChI=1S/C27H30F3N5O4S2/c1-26(32-24(36)17-4-3-5-19(14-17)27(28,29)30)12-13-35(25(26)37)23-11-6-20(33-34-31)15-18(23)16-41(38,39)22-9-7-21(40-2)8-10-22/h3-5,7-10,14,18,20,23H,6,11-13,15-16H2,1-2H3,(H,32,36)/t18-,20+,23-,26-/m0/s1.
What are the key properties of N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 609.70 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(1S,2R,4R)-4-azido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-3-methyl-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91333247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).