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

C30H40F3N3O4S2 — CID 10153373

IUPACN-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCN(CCC)[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/C30H40F3N3O4S2/c1-4-15-36(16-5-2)24-9-14-27(22(18-24)20-42(39,40)26-12-10-25(41-3)11-13-26)35-28(37)19-34-29(38)21-7-6-8-23(17-21)30(31,32)33/h6-8,10-13,17,22,24,27H,4-5,9,14-16,18-20H2,1-3H3,(H,34,38)(H,35,37)/t22-,24+,27-/m0/s1
InChIKeyHSYKEOJQDMDTMN-LLGBQNBKSA-N
MW627.80 g/mol
LogP5.41
Rot. Bonds13

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

N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10153373) has the molecular formula C30H40F3N3O4S2 and a molecular weight of 627.80 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10153373
Molecular FormulaC30H40F3N3O4S2
Molecular Weight627.80 g/mol
Exact Mass627.24
IUPAC NameN-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCCCN(CCC)[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/C30H40F3N3O4S2/c1-4-15-36(16-5-2)24-9-14-27(22(18-24)20-42(39,40)26-12-10-25(41-3)11-13-26)35-28(37)19-34-29(38)21-7-6-8-23(17-21)30(31,32)33/h6-8,10-13,17,22,24,27H,4-5,9,14-16,18-20H2,1-3H3,(H,34,38)(H,35,37)/t22-,24+,27-/m0/s1
InChIKeyHSYKEOJQDMDTMN-LLGBQNBKSA-N
XLogP5.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 55.41
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-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10153373) is N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CCCN(CCC)[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-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HSYKEOJQDMDTMN-LLGBQNBKSA-N. The full InChI is InChI=1S/C30H40F3N3O4S2/c1-4-15-36(16-5-2)24-9-14-27(22(18-24)20-42(39,40)26-12-10-25(41-3)11-13-26)35-28(37)19-34-29(38)21-7-6-8-23(17-21)30(31,32)33/h6-8,10-13,17,22,24,27H,4-5,9,14-16,18-20H2,1-3H3,(H,34,38)(H,35,37)/t22-,24+,27-/m0/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-4-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 627.80 g/mol, XLogP of 5.41, 13 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-(dipropylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10153373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).