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

C26H28F3N5O4S — CID 121397225

IUPACethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C26H28F3N5O4S/c1-4-37-25(36)34-7-5-20(6-8-34)38-21-10-17(9-18(11-21)23-30-12-15(2)39-23)22(35)33-16(3)19-13-31-24(32-14-19)26(27,28)29/h9-14,16,20H,4-8H2,1-3H3,(H,33,35)/t16-/m1/s1
InChIKeyVLNWCOYPKWPZPZ-MRXNPFEDSA-N
MW563.60 g/mol
LogP5.42
Rot. Bonds7

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

ethyl 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 121397225) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is ethyl 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 Nameethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID121397225
Molecular FormulaC26H28F3N5O4S
Molecular Weight563.60 g/mol
Exact Mass563.18
IUPAC Nameethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2cc(C(=O)N[C@H](C)c3cnc(C(F)(F)F)nc3)cc(-c3ncc(C)s3)c2)CC1
InChIInChI=1S/C26H28F3N5O4S/c1-4-37-25(36)34-7-5-20(6-8-34)38-21-10-17(9-18(11-21)23-30-12-15(2)39-23)22(35)33-16(3)19-13-31-24(32-14-19)26(27,28)29/h9-14,16,20H,4-8H2,1-3H3,(H,33,35)/t16-/m1/s1
InChIKeyVLNWCOYPKWPZPZ-MRXNPFEDSA-N
XLogP5.42
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate (CID 121397225) is ethyl 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 ethyl 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 ethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate is CCOC(=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 ethyl 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 VLNWCOYPKWPZPZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-4-37-25(36)34-7-5-20(6-8-34)38-21-10-17(9-18(11-21)23-30-12-15(2)39-23)22(35)33-16(3)19-13-31-24(32-14-19)26(27,28)29/h9-14,16,20H,4-8H2,1-3H3,(H,33,35)/t16-/m1/s1.
What are the key properties of ethyl 4-[3-(5-methyl-1,3-thiazol-2-yl)-5-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]carbamoyl]phenoxy]piperidine-1-carboxylate?
ethyl 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 563.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 121397225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).