methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate

C25H24F6N2O4 — CID 59648006

IUPACmethyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@]1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)[C@@H]1CC1CC1
InChIInChI=1S/C25H24F6N2O4/c1-36-22(35)23(37-17-7-5-16(6-8-17)24(26,27)28)10-2-12-33(20(23)13-15-3-4-15)21(34)18-14-32-11-9-19(18)25(29,30)31/h5-9,11,14-15,20H,2-4,10,12-13H2,1H3/t20-,23+/m1/s1
InChIKeyFWBXZLHNZKELPG-OFNKIYASSA-N
MW530.47 g/mol
LogP5.51
Rot. Bonds6

About methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate

methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 59648006) has the molecular formula C25H24F6N2O4 and a molecular weight of 530.47 g/mol. Its IUPAC name is methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
PubChem CID59648006
Molecular FormulaC25H24F6N2O4
Molecular Weight530.47 g/mol
Exact Mass530.16
IUPAC Namemethyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@]1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)[C@@H]1CC1CC1
InChIInChI=1S/C25H24F6N2O4/c1-36-22(35)23(37-17-7-5-16(6-8-17)24(26,27)28)10-2-12-33(20(23)13-15-3-4-15)21(34)18-14-32-11-9-19(18)25(29,30)31/h5-9,11,14-15,20H,2-4,10,12-13H2,1H3/t20-,23+/m1/s1
InChIKeyFWBXZLHNZKELPG-OFNKIYASSA-N
XLogP5.51
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate (CID 59648006) is methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate is COC(=O)[C@]1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)[C@@H]1CC1CC1.
What is the InChIKey of methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is FWBXZLHNZKELPG-OFNKIYASSA-N. The full InChI is InChI=1S/C25H24F6N2O4/c1-36-22(35)23(37-17-7-5-16(6-8-17)24(26,27)28)10-2-12-33(20(23)13-15-3-4-15)21(34)18-14-32-11-9-19(18)25(29,30)31/h5-9,11,14-15,20H,2-4,10,12-13H2,1H3/t20-,23+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 530.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 59648006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).