[(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate

C26H25F3N2O5S — CID 59544641

IUPAC[(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate
SMILESCOC[C@@H](OC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H25F3N2O5S/c1-16(17-11-13-20(14-12-17)36-26(27,28)29)30-25(33)35-22(15-34-2)18-7-9-19(10-8-18)24(32)31-21-5-3-4-6-23(21)37/h3-14,16,22,37H,15H2,1-2H3,(H,30,33)(H,31,32)/t16-,22+/m0/s1
InChIKeyVSWKXUYPHKTZGX-KSFYIVLOSA-N
MW534.56 g/mol
LogP6.30
Rot. Bonds9

About [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate

[(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate (PubChem CID 59544641) has the molecular formula C26H25F3N2O5S and a molecular weight of 534.56 g/mol. Its IUPAC name is [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate
PubChem CID59544641
Molecular FormulaC26H25F3N2O5S
Molecular Weight534.56 g/mol
Exact Mass534.14
IUPAC Name[(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate
SMILESCOC[C@@H](OC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H25F3N2O5S/c1-16(17-11-13-20(14-12-17)36-26(27,28)29)30-25(33)35-22(15-34-2)18-7-9-19(10-8-18)24(32)31-21-5-3-4-6-23(21)37/h3-14,16,22,37H,15H2,1-2H3,(H,30,33)(H,31,32)/t16-,22+/m0/s1
InChIKeyVSWKXUYPHKTZGX-KSFYIVLOSA-N
XLogP6.30
TPSA85.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate
CID 59544827
N-(2-tert-butylphenyl)-4-(trifluoromethoxy)benzamide
CID 2441416
1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
CID 108886327
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
CID 59544622
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205
2-[(4-butoxybenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 8714570
N-(2-methoxyphenyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide
CID 26522670
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzamide
CID 18227017
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 161315130
3-acetamido-4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46485290
2-[(4-pentoxybenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2463988

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate?
The IUPAC name of [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate (CID 59544641) is [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate?
The canonical SMILES for [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate is COC[C@@H](OC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate?
The InChIKey is VSWKXUYPHKTZGX-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H25F3N2O5S/c1-16(17-11-13-20(14-12-17)36-26(27,28)29)30-25(33)35-22(15-34-2)18-7-9-19(10-8-18)24(32)31-21-5-3-4-6-23(21)37/h3-14,16,22,37H,15H2,1-2H3,(H,30,33)(H,31,32)/t16-,22+/m0/s1.
What are the key properties of [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate?
[(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate has a molecular weight of 534.56 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 59544641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).