(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide

C23H23F3N4O3S — CID 42166133

IUPAC(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
SMILESCOc1cccc(-n2c(CNC(=O)[C@@H]3CCCO3)nnc2SCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H23F3N4O3S/c1-32-18-8-3-7-17(12-18)30-20(13-27-21(31)19-9-4-10-33-19)28-29-22(30)34-14-15-5-2-6-16(11-15)23(24,25)26/h2-3,5-8,11-12,19H,4,9-10,13-14H2,1H3,(H,27,31)/t19-/m0/s1
InChIKeyAXESHXXVVIQJBS-IBGZPJMESA-N
MW492.52 g/mol
LogP4.38
Rot. Bonds8

About (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide

(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide (PubChem CID 42166133) has the molecular formula C23H23F3N4O3S and a molecular weight of 492.52 g/mol. Its IUPAC name is (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
PubChem CID42166133
Molecular FormulaC23H23F3N4O3S
Molecular Weight492.52 g/mol
Exact Mass492.14
IUPAC Name(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
SMILESCOc1cccc(-n2c(CNC(=O)[C@@H]3CCCO3)nnc2SCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H23F3N4O3S/c1-32-18-8-3-7-17(12-18)30-20(13-27-21(31)19-9-4-10-33-19)28-29-22(30)34-14-15-5-2-6-16(11-15)23(24,25)26/h2-3,5-8,11-12,19H,4,9-10,13-14H2,1H3,(H,27,31)/t19-/m0/s1
InChIKeyAXESHXXVVIQJBS-IBGZPJMESA-N
XLogP4.38
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]pyridine-3-carboxamide
CID 42429448
N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
CID 45228553
N-[[4-(3-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913875
5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42437010
4-butoxy-N-[[4-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3640271
N-[[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914242
N-[[4-(4-bromophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzamide
CID 44913939
3-fluoro-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913898
4-butoxy-N-[[4-(4-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913990
N-[1-[4-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 45243894
N-[[4-(3,4-dichlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44913880
4-butoxy-N-[[4-(2-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913982

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide (CID 42166133) is (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide is COc1cccc(-n2c(CNC(=O)[C@@H]3CCCO3)nnc2SCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
The InChIKey is AXESHXXVVIQJBS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23F3N4O3S/c1-32-18-8-3-7-17(12-18)30-20(13-27-21(31)19-9-4-10-33-19)28-29-22(30)34-14-15-5-2-6-16(11-15)23(24,25)26/h2-3,5-8,11-12,19H,4,9-10,13-14H2,1H3,(H,27,31)/t19-/m0/s1.
What are the key properties of (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide?
(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 42166133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).