N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C28H34F3N5O4S — CID 68827307

IUPACN-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCSc1ccc(CN[C@H]2CCOC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)cc1
InChIInChI=1S/C28H34F3N5O4S/c1-41-20-7-4-18(5-8-20)15-32-23-10-13-40-17-24(23)34-25(37)16-33-26(38)21-14-19(28(29,30)31)6-9-22(21)35-27(39)36-11-2-3-12-36/h4-9,14,23-24,32H,2-3,10-13,15-17H2,1H3,(H,33,38)(H,34,37)(H,35,39)/t23-,24+/m0/s1
InChIKeyAEFICYJOFLSQRV-BJKOFHAPSA-N
MW593.67 g/mol
LogP3.85
Rot. Bonds9

About N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 68827307) has the molecular formula C28H34F3N5O4S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID68827307
Molecular FormulaC28H34F3N5O4S
Molecular Weight593.67 g/mol
Exact Mass593.23
IUPAC NameN-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCSc1ccc(CN[C@H]2CCOC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)cc1
InChIInChI=1S/C28H34F3N5O4S/c1-41-20-7-4-18(5-8-20)15-32-23-10-13-40-17-24(23)34-25(37)16-33-26(38)21-14-19(28(29,30)31)6-9-22(21)35-27(39)36-11-2-3-12-36/h4-9,14,23-24,32H,2-3,10-13,15-17H2,1H3,(H,33,38)(H,34,37)(H,35,39)/t23-,24+/m0/s1
InChIKeyAEFICYJOFLSQRV-BJKOFHAPSA-N
XLogP3.85
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.67
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[2-[[2-[[(3R,4R)-4-[(4-methoxyphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 68826836
N-[2-[[2-[[(1R,2S)-2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 10303954
2-(cyclohexylamino)-N-[2-[[(3S,4R)-4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 68827232
N-[2-[[(3R,4R)-4-(benzenesulfonylmethyl)oxan-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10289819
N-[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-hydroxyphenyl]pyrrolidine-1-carboxamide
CID 54213786
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425
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
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54421132
tert-butyl N-[2-[[2-[[2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 142805923
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-[[(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54546715

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 68827307) is N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CSc1ccc(CN[C@H]2CCOC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCCC2)cc1.
What is the InChIKey of N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is AEFICYJOFLSQRV-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H34F3N5O4S/c1-41-20-7-4-18(5-8-20)15-32-23-10-13-40-17-24(23)34-25(37)16-33-26(38)21-14-19(28(29,30)31)6-9-22(21)35-27(39)36-11-2-3-12-36/h4-9,14,23-24,32H,2-3,10-13,15-17H2,1H3,(H,33,38)(H,34,37)(H,35,39)/t23-,24+/m0/s1.
What are the key properties of N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(3S,4S)-4-[(4-methylsulfanylphenyl)methylamino]oxan-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 68827307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).