N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

C28H32F3N5O4S — CID 10303954

IUPACN-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCSc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1
InChIInChI=1S/C28H32F3N5O4S/c1-41-19-10-7-17(8-11-19)25(38)34-23-6-3-2-5-22(23)33-24(37)16-32-26(39)20-15-18(28(29,30)31)9-12-21(20)35-27(40)36-13-4-14-36/h7-12,15,22-23H,2-6,13-14,16H2,1H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t22-,23+/m1/s1
InChIKeyWEDIZLNWQSERAQ-PKTZIBPZSA-N
MW591.66 g/mol
LogP4.25
Rot. Bonds8

About N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide

N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (PubChem CID 10303954) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
PubChem CID10303954
Molecular FormulaC28H32F3N5O4S
Molecular Weight591.66 g/mol
Exact Mass591.21
IUPAC NameN-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
SMILESCSc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1
InChIInChI=1S/C28H32F3N5O4S/c1-41-19-10-7-17(8-11-19)25(38)34-23-6-3-2-5-22(23)33-24(37)16-32-26(39)20-15-18(28(29,30)31)9-12-21(20)35-27(40)36-13-4-14-36/h7-12,15,22-23H,2-6,13-14,16H2,1H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t22-,23+/m1/s1
InChIKeyWEDIZLNWQSERAQ-PKTZIBPZSA-N
XLogP4.25
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 68827307
ethyl N-[2-[[2-oxo-2-[[(1R,2S)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 68826619
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425
N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 68826836
2-amino-N-[2-[[5-(methylcarbamoylamino)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 44570713
tert-butyl N-[(1R,2S)-2-[[2-[[2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 24799074
2-amino-N-[2-[[2-[(4-methylsulfanylanilino)methyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 68828326
N-[2-[[2-[[(1R,3S,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 57335016
2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 68827232
2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301
tert-butyl N-[(1R,2S)-2-[[2-[[2-(2-methylprop-2-enylamino)-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]cyclohexyl]carbamate
CID 68826537
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The IUPAC name of N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide (CID 10303954) is N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The canonical SMILES for N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is CSc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)cc1.
What is the InChIKey of N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
The InChIKey is WEDIZLNWQSERAQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-41-19-10-7-17(8-11-19)25(38)34-23-6-3-2-5-22(23)33-24(37)16-32-26(39)20-15-18(28(29,30)31)9-12-21(20)35-27(40)36-13-4-14-36/h7-12,15,22-23H,2-6,13-14,16H2,1H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t22-,23+/m1/s1.
What are the key properties of N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide?
N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide is sourced from PubChem (CID 10303954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).