N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

C23H19F8N3O2S — CID 44530381

IUPACN-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(N(c2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)C2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F5N3S.C2HF3O2/c22-15-1-3-17(4-2-15)29(18-5-7-27-8-6-18)20-28-19(12-30-20)13-9-14(21(24,25)26)11-16(23)10-13;3-2(4,5)1(6)7/h1-4,9-12,18,27H,5-8H2;(H,6,7)
InChIKeyZIFXNLBPAONFGZ-UHFFFAOYSA-N
MW553.48 g/mol
LogP6.63
Rot. Bonds4

About N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid

N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44530381) has the molecular formula C23H19F8N3O2S and a molecular weight of 553.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44530381
Molecular FormulaC23H19F8N3O2S
Molecular Weight553.48 g/mol
Exact Mass553.11
IUPAC NameN-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(N(c2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)C2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18F5N3S.C2HF3O2/c22-15-1-3-17(4-2-15)29(18-5-7-27-8-6-18)20-28-19(12-30-20)13-9-14(21(24,25)26)11-16(23)10-13;3-2(4,5)1(6)7/h1-4,9-12,18,27H,5-8H2;(H,6,7)
InChIKeyZIFXNLBPAONFGZ-UHFFFAOYSA-N
XLogP6.63
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)thiazol-2-amine
CID 11633992
{4-[4-(4-Carbamimidoyl-phenyl)-thiazol-2-ylamino]-piperidin-1-yl}-acetic acid
CID 11792811
CID 2958173
CID 2958173
(4-{Benzyl-[4-(4-carbamimidoyl-phenyl)-thiazol-2-yl]-amino}-piperidin-1-yl)-acetic acid
CID 10671221
1-[4-(2-Fluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44144337
2,2,2-Trifluoroacetic acid;1-[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 44144339
1-[4-[2-(Dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44144361
1-[4-[3-(Dimethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44144365
N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-acetamidothiazol-4-yl)-4-(4-(4-fluorophenyl)piperazin-1-yl)butanamide
CID 44425256
2-[4-[3-[8-[(2,4-Diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)oxy]octylamino]phenyl]-1,3-thiazol-2-yl]guanidine;2,2,2-trifluoroacetic acid
CID 44534758
(2R,4S)-1-[2-[4-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812416
(2R,4S)-1-[2-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]phenyl]ethyl]-2-(hydroxymethyl)piperidin-4-ol
CID 71812417

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid (CID 44530381) is N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is Fc1ccc(N(c2nc(-c3cc(F)cc(C(F)(F)F)c3)cs2)C2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZIFXNLBPAONFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3S.C2HF3O2/c22-15-1-3-17(4-2-15)29(18-5-7-27-8-6-18)20-28-19(12-30-20)13-9-14(21(24,25)26)11-16(23)10-13;3-2(4,5)1(6)7/h1-4,9-12,18,27H,5-8H2;(H,6,7).
What are the key properties of N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid?
N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 553.48 g/mol, XLogP of 6.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-N-piperidin-4-yl-1,3-thiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).