chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate

C28H26ClF3N4O4S — CID 174536185

IUPACchloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
SMILESO=C(OCl)c1ccccc1C(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1
InChIInChI=1S/C28H26ClF3N4O4S/c29-40-27(39)22-7-2-1-6-21(22)25(37)35-10-8-18(9-11-35)24-33-23(17-41-24)26(38)36-14-12-34(13-15-36)20-5-3-4-19(16-20)28(30,31)32/h1-7,16-18H,8-15H2
InChIKeyMHNQTSUZMCQDJA-UHFFFAOYSA-N
MW607.05 g/mol
LogP5.45
Rot. Bonds5

About chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate

chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate (PubChem CID 174536185) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namechloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
PubChem CID174536185
Molecular FormulaC28H26ClF3N4O4S
Molecular Weight607.05 g/mol
Exact Mass606.13
IUPAC Namechloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate
SMILESO=C(OCl)c1ccccc1C(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1
InChIInChI=1S/C28H26ClF3N4O4S/c29-40-27(39)22-7-2-1-6-21(22)25(37)35-10-8-18(9-11-35)24-33-23(17-41-24)26(38)36-14-12-34(13-15-36)20-5-3-4-19(16-20)28(30,31)32/h1-7,16-18H,8-15H2
InChIKeyMHNQTSUZMCQDJA-UHFFFAOYSA-N
XLogP5.45
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.05
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate?
The IUPAC name of chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate (CID 174536185) is chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate is O=C(OCl)c1ccccc1C(=O)N1CCC(c2nc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cs2)CC1.
What is the InChIKey of chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate?
The InChIKey is MHNQTSUZMCQDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c29-40-27(39)22-7-2-1-6-21(22)25(37)35-10-8-18(9-11-35)24-33-23(17-41-24)26(38)36-14-12-34(13-15-36)20-5-3-4-19(16-20)28(30,31)32/h1-7,16-18H,8-15H2.
What are the key properties of chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate?
chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate has a molecular weight of 607.05 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-[4-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 174536185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).