(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

C25H23F3N2O3S — CID 59544622

IUPAC(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCc1ccc(COC(=O)N[C@H](CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3S)cc2)cc1
InChIInChI=1S/C25H23F3N2O3S/c1-16-6-8-17(9-7-16)15-33-24(32)30-21(14-25(26,27)28)18-10-12-19(13-11-18)23(31)29-20-4-2-3-5-22(20)34/h2-13,21,34H,14-15H2,1H3,(H,29,31)(H,30,32)/t21-/m1/s1
InChIKeyJXQQSEHFIJLXGP-OAQYLSRUSA-N
MW488.53 g/mol
LogP6.46
Rot. Bonds7

About (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (PubChem CID 59544622) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
PubChem CID59544622
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCc1ccc(COC(=O)N[C@H](CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3S)cc2)cc1
InChIInChI=1S/C25H23F3N2O3S/c1-16-6-8-17(9-7-16)15-33-24(32)30-21(14-25(26,27)28)18-10-12-19(13-11-18)23(31)29-20-4-2-3-5-22(20)34/h2-13,21,34H,14-15H2,1H3,(H,29,31)(H,30,32)/t21-/m1/s1
InChIKeyJXQQSEHFIJLXGP-OAQYLSRUSA-N
XLogP6.46
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1S)-3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
CID 59544722
(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate
CID 59544741
(4-aminophenyl)methyl N-[(1R)-3-hydroxy-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate
CID 59544807
4-[(4-methylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3304613
(3R)-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 7062378
[(1S)-2-methoxy-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamate
CID 59544641
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
CID 138110003
4-(methoxymethyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 8624127
3-ethoxy-4-[(4-methylphenyl)methoxy]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3450576
zinc N-(2-sulfanylphenyl)benzamide
CID 22756062
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
4-methyl-N-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 7220942

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The IUPAC name of (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (CID 59544622) is (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.
What is the SMILES notation for (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The canonical SMILES for (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is Cc1ccc(COC(=O)N[C@H](CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3S)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The InChIKey is JXQQSEHFIJLXGP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c1-16-6-8-17(9-7-16)15-33-24(32)30-21(14-25(26,27)28)18-10-12-19(13-11-18)23(31)29-20-4-2-3-5-22(20)34/h2-13,21,34H,14-15H2,1H3,(H,29,31)(H,30,32)/t21-/m1/s1.
What are the key properties of (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate has a molecular weight of 488.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 59544622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).