N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H36F3N3O4S2 — CID 10129192

IUPACN-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C28H36F3N3O4S2/c1-4-34(5-2)22-9-14-25(20(16-22)18-40(37,38)24-12-10-23(39-3)11-13-24)33-26(35)17-32-27(36)19-7-6-8-21(15-19)28(29,30)31/h6-8,10-13,15,20,22,25H,4-5,9,14,16-18H2,1-3H3,(H,32,36)(H,33,35)/t20-,22+,25-/m0/s1
InChIKeyYFKUDROBYSWNNC-HOKHCIIBSA-N
MW599.74 g/mol
LogP4.63
Rot. Bonds11

About N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10129192) has the molecular formula C28H36F3N3O4S2 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10129192
Molecular FormulaC28H36F3N3O4S2
Molecular Weight599.74 g/mol
Exact Mass599.21
IUPAC NameN-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C28H36F3N3O4S2/c1-4-34(5-2)22-9-14-25(20(16-22)18-40(37,38)24-12-10-23(39-3)11-13-24)33-26(35)17-32-27(36)19-7-6-8-21(15-19)28(29,30)31/h6-8,10-13,15,20,22,25H,4-5,9,14,16-18H2,1-3H3,(H,32,36)(H,33,35)/t20-,22+,25-/m0/s1
InChIKeyYFKUDROBYSWNNC-HOKHCIIBSA-N
XLogP4.63
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.74
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10129192) is N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCN(CC)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccc(SC)cc2)C1.
What is the InChIKey of N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YFKUDROBYSWNNC-HOKHCIIBSA-N. The full InChI is InChI=1S/C28H36F3N3O4S2/c1-4-34(5-2)22-9-14-25(20(16-22)18-40(37,38)24-12-10-23(39-3)11-13-24)33-26(35)17-32-27(36)19-7-6-8-21(15-19)28(29,30)31/h6-8,10-13,15,20,22,25H,4-5,9,14,16-18H2,1-3H3,(H,32,36)(H,33,35)/t20-,22+,25-/m0/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 599.74 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-4-(diethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10129192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).