4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide

C26H29F3N4O3S — CID 162580501

IUPAC4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(c2nc(C(O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C26H29F3N4O3S/c1-2-13-30-25(35)33-14-11-18(12-15-33)24-32-22(16-37-24)23(34)31-21-6-4-3-5-20(21)17-7-9-19(10-8-17)36-26(27,28)29/h3-10,16,18,23,31,34H,2,11-15H2,1H3,(H,30,35)
InChIKeyFNEYNWAAGFHDJS-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.11
Rot. Bonds8

About 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide

4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide (PubChem CID 162580501) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide
PubChem CID162580501
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide
SMILESCCCNC(=O)N1CCC(c2nc(C(O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C26H29F3N4O3S/c1-2-13-30-25(35)33-14-11-18(12-15-33)24-32-22(16-37-24)23(34)31-21-6-4-3-5-20(21)17-7-9-19(10-8-17)36-26(27,28)29/h3-10,16,18,23,31,34H,2,11-15H2,1H3,(H,30,35)
InChIKeyFNEYNWAAGFHDJS-UHFFFAOYSA-N
XLogP6.11
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-ethoxypropanoyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 90742967
2-[1-(acetylcarbamothioyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210185
2-[1-[4-(methylamino)-4-oxobutanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59208769
2-[1-(2-ethylhexyl)piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59210285
2-[1-[(3-methoxy-2-oxopropyl)carbamothioyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 89090233
ethyl 2-[[4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59209605
4-[4-[3-(5-methoxy-2-phenylphenyl)propanoyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide
CID 71210197
2-[1-(butylcarbamoyl)piperidin-4-yl]-N-[2-[3-(trifluoromethyl)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 70908059
ethyl 2-[[4-[4-[(2-phenylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]acetate
CID 59210159
2-[1-[2-[4-(1,1-difluoroethyl)phenyl]benzoyl]piperidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 142982842
2-[1-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperidin-4-yl]-N-[2-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole-4-carboxamide
CID 59209290
butyl 4-[4-[[2-(4-ethylphenyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59209675

Frequently Asked Questions

What is the IUPAC name of 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide (CID 162580501) is 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide is CCCNC(=O)N1CCC(c2nc(C(O)Nc3ccccc3-c3ccc(OC(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
The InChIKey is FNEYNWAAGFHDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-2-13-30-25(35)33-14-11-18(12-15-33)24-32-22(16-37-24)23(34)31-21-6-4-3-5-20(21)17-7-9-19(10-8-17)36-26(27,28)29/h3-10,16,18,23,31,34H,2,11-15H2,1H3,(H,30,35).
What are the key properties of 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide?
4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[hydroxy-[2-[4-(trifluoromethoxy)phenyl]anilino]methyl]-1,3-thiazol-2-yl]-N-propylpiperidine-1-carboxamide is sourced from PubChem (CID 162580501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).