6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile

C34H33F6N5O4 — CID 127046997

IUPAC6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C#N)n2)CC1
InChIInChI=1S/C34H33F6N5O4/c1-2-5-28-32(49-25-10-8-22(9-11-25)33(35,36)37,15-4-17-45(28)30(46)26-21-42-16-12-27(26)34(38,39)40)31(47)44-18-13-24(14-19-44)48-29-7-3-6-23(20-41)43-29/h3,6-12,16,21,24,28H,2,4-5,13-15,17-19H2,1H3/t28-,32+/m1/s1
InChIKeyHGFKSSNVEJKBPJ-NSJVFKKDSA-N
MW689.66 g/mol
LogP6.68
Rot. Bonds8

About 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile

6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile (PubChem CID 127046997) has the molecular formula C34H33F6N5O4 and a molecular weight of 689.66 g/mol. Its IUPAC name is 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile
PubChem CID127046997
Molecular FormulaC34H33F6N5O4
Molecular Weight689.66 g/mol
Exact Mass689.24
IUPAC Name6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C#N)n2)CC1
InChIInChI=1S/C34H33F6N5O4/c1-2-5-28-32(49-25-10-8-22(9-11-25)33(35,36)37,15-4-17-45(28)30(46)26-21-42-16-12-27(26)34(38,39)40)31(47)44-18-13-24(14-19-44)48-29-7-3-6-23(20-41)43-29/h3,6-12,16,21,24,28H,2,4-5,13-15,17-19H2,1H3/t28-,32+/m1/s1
InChIKeyHGFKSSNVEJKBPJ-NSJVFKKDSA-N
XLogP6.68
TPSA108.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.66
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile?
The IUPAC name of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile (CID 127046997) is 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile.
What is the SMILES notation for 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile?
The canonical SMILES for 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C#N)n2)CC1.
What is the InChIKey of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile?
The InChIKey is HGFKSSNVEJKBPJ-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H33F6N5O4/c1-2-5-28-32(49-25-10-8-22(9-11-25)33(35,36)37,15-4-17-45(28)30(46)26-21-42-16-12-27(26)34(38,39)40)31(47)44-18-13-24(14-19-44)48-29-7-3-6-23(20-41)43-29/h3,6-12,16,21,24,28H,2,4-5,13-15,17-19H2,1H3/t28-,32+/m1/s1.
What are the key properties of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile?
6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile has a molecular weight of 689.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carbonitrile is sourced from PubChem (CID 127046997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).