methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate

C25H26F3N5O4S — CID 121397135

IUPACmethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C25H26F3N5O4S/c1-14-11-29-22(38-14)17-8-16(9-20(10-17)37-19-4-6-33(7-5-19)24(35)36-3)21(34)32-15(2)18-12-30-23(31-13-18)25(26,27)28/h8-13,15,19H,4-7H2,1-3H3,(H,32,34)/t15-/m1/s1
InChIKeyXKGQQPBORAHPPR-OAHLLOKOSA-N
MW549.58 g/mol
LogP5.03
Rot. Bonds6

About methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate

methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 121397135) has the molecular formula C25H26F3N5O4S and a molecular weight of 549.58 g/mol. Its IUPAC name is methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID121397135
Molecular FormulaC25H26F3N5O4S
Molecular Weight549.58 g/mol
Exact Mass549.17
IUPAC Namemethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C25H26F3N5O4S/c1-14-11-29-22(38-14)17-8-16(9-20(10-17)37-19-4-6-33(7-5-19)24(35)36-3)21(34)32-15(2)18-12-30-23(31-13-18)25(26,27)28/h8-13,15,19H,4-7H2,1-3H3,(H,32,34)/t15-/m1/s1
InChIKeyXKGQQPBORAHPPR-OAHLLOKOSA-N
XLogP5.03
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate (CID 121397135) is methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate is COC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1.
What is the InChIKey of methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is XKGQQPBORAHPPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F3N5O4S/c1-14-11-29-22(38-14)17-8-16(9-20(10-17)37-19-4-6-33(7-5-19)24(35)36-3)21(34)32-15(2)18-12-30-23(31-13-18)25(26,27)28/h8-13,15,19H,4-7H2,1-3H3,(H,32,34)/t15-/m1/s1.
What are the key properties of methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 121397135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).