[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H27ClF4N4OS — CID 67309675

IUPAC[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1csc(C2CCN(Cc3ccc(F)cc3Cl)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H27ClF4N4OS/c28-23-15-21(29)5-4-19(23)16-34-8-6-18(7-9-34)25-33-24(17-38-25)26(37)36-12-10-35(11-13-36)22-3-1-2-20(14-22)27(30,31)32/h1-5,14-15,17-18H,6-13,16H2
InChIKeySNDDDITUOXCQFA-UHFFFAOYSA-N
MW567.05 g/mol
LogP6.30
Rot. Bonds5

About [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 67309675) has the molecular formula C27H27ClF4N4OS and a molecular weight of 567.05 g/mol. Its IUPAC name is [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID67309675
Molecular FormulaC27H27ClF4N4OS
Molecular Weight567.05 g/mol
Exact Mass566.15
IUPAC Name[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1csc(C2CCN(Cc3ccc(F)cc3Cl)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H27ClF4N4OS/c28-23-15-21(29)5-4-19(23)16-34-8-6-18(7-9-34)25-33-24(17-38-25)26(37)36-12-10-35(11-13-36)22-3-1-2-20(14-22)27(30,31)32/h1-5,14-15,17-18H,6-13,16H2
InChIKeySNDDDITUOXCQFA-UHFFFAOYSA-N
XLogP6.30
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-1-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 23113295
benzene;[2-(1-methylsulfonylpiperidin-4-yl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 174522787
1-[(2-chloro-4-fluorophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 22199130
4-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]benzonitrile
CID 67309674
chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
CID 174536185
2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]terephthalic acid
CID 172783076
(3-methoxyphenyl)-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 67310297
1-(4-fluorophenyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]urea
CID 16821081
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 3283645
[4-[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67309841
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 119853363
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;dihydrochloride
CID 120639500

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 67309675) is [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1csc(C2CCN(Cc3ccc(F)cc3Cl)CC2)n1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is SNDDDITUOXCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF4N4OS/c28-23-15-21(29)5-4-19(23)16-34-8-6-18(7-9-34)25-33-24(17-38-25)26(37)36-12-10-35(11-13-36)22-3-1-2-20(14-22)27(30,31)32/h1-5,14-15,17-18H,6-13,16H2.
What are the key properties of [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 567.05 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 67309675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).