[3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate

C24H25F3N2O2S — CID 174491294

IUPAC[3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate
SMILESCc1cccc(C2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)c1.O
InChIInChI=1S/C24H23F3N2OS.H2O/c1-15-5-3-6-18(13-15)19-7-4-12-29(14-19)23(30)21-16(2)28-22(31-21)17-8-10-20(11-9-17)24(25,26)27;/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3;1H2
InChIKeyMPRJKPCQVPNARC-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.64
Rot. Bonds3

About [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate

[3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate (PubChem CID 174491294) has the molecular formula C24H25F3N2O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate.

Molecular Properties

Compound Name[3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate
PubChem CID174491294
Molecular FormulaC24H25F3N2O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name[3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate
SMILESCc1cccc(C2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)c1.O
InChIInChI=1S/C24H23F3N2OS.H2O/c1-15-5-3-6-18(13-15)19-7-4-12-29(14-19)23(30)21-16(2)28-22(31-21)17-8-10-20(11-9-17)24(25,26)27;/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3;1H2
InChIKeyMPRJKPCQVPNARC-UHFFFAOYSA-N
XLogP5.64
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-(4-fluorophenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
CID 141089609
2-methyl-5-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]benzamide
CID 10390743
2-methyl-2-[2-methyl-5-[(3S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10392682
[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-[3-(3-methylphenyl)piperidin-1-yl]methanone
CID 70762769
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31700706
(4-methylpiperazin-1-yl)-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbonyl]piperidin-4-yl]methanone
CID 55702466
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
CID 31759174
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 40987840
[3-(ethoxymethyl)piperidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 110416469
[3-(3-methylphenyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 70706897
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59338093
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487802

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate?
The IUPAC name of [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate (CID 174491294) is [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate.
What is the SMILES notation for [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate?
The canonical SMILES for [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate is Cc1cccc(C2CCCN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)nc3C)C2)c1.O.
What is the InChIKey of [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate?
The InChIKey is MPRJKPCQVPNARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2OS.H2O/c1-15-5-3-6-18(13-15)19-7-4-12-29(14-19)23(30)21-16(2)28-22(31-21)17-8-10-20(11-9-17)24(25,26)27;/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3;1H2.
What are the key properties of [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate?
[3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate has a molecular weight of 462.54 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone;hydrate is sourced from PubChem (CID 174491294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).