[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

C28H27F3N2O3S — CID 59544722

IUPAC[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESO=C(N[C@@H](CCC1CC1)c1ccc(C(F)(F)F)cc1)OCc1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C28H27F3N2O3S/c29-28(30,31)22-14-12-20(13-15-22)23(16-9-18-5-6-18)33-27(35)36-17-19-7-10-21(11-8-19)26(34)32-24-3-1-2-4-25(24)37/h1-4,7-8,10-15,18,23,37H,5-6,9,16-17H2,(H,32,34)(H,33,35)/t23-/m0/s1
InChIKeyWBTQKQJQUBJGHB-QHCPKHFHSA-N
MW528.60 g/mol
LogP7.40
Rot. Bonds9

About [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 59544722) has the molecular formula C28H27F3N2O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Name[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID59544722
Molecular FormulaC28H27F3N2O3S
Molecular Weight528.60 g/mol
Exact Mass528.17
IUPAC Name[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESO=C(N[C@@H](CCC1CC1)c1ccc(C(F)(F)F)cc1)OCc1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C28H27F3N2O3S/c29-28(30,31)22-14-12-20(13-15-22)23(16-9-18-5-6-18)33-27(35)36-17-19-7-10-21(11-8-19)26(34)32-24-3-1-2-4-25(24)37/h1-4,7-8,10-15,18,23,37H,5-6,9,16-17H2,(H,32,34)(H,33,35)/t23-/m0/s1
InChIKeyWBTQKQJQUBJGHB-QHCPKHFHSA-N
XLogP7.40
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 59544722) is [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is O=C(N[C@@H](CCC1CC1)c1ccc(C(F)(F)F)cc1)OCc1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is WBTQKQJQUBJGHB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F3N2O3S/c29-28(30,31)22-14-12-20(13-15-22)23(16-9-18-5-6-18)33-27(35)36-17-19-7-10-21(11-8-19)26(34)32-24-3-1-2-4-25(24)37/h1-4,7-8,10-15,18,23,37H,5-6,9,16-17H2,(H,32,34)(H,33,35)/t23-/m0/s1.
What are the key properties of [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 528.60 g/mol, XLogP of 7.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 59544722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).