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

C35H34F6N4O4 — CID 127045860

IUPAC3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile
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)c2)CC1
InChIInChI=1S/C35H34F6N4O4/c1-2-5-30-33(49-26-10-8-24(9-11-26)34(36,37)38,15-4-17-45(30)31(46)28-22-43-16-12-29(28)35(39,40)41)32(47)44-18-13-25(14-19-44)48-27-7-3-6-23(20-27)21-42/h3,6-12,16,20,22,25,30H,2,4-5,13-15,17-19H2,1H3/t30-,33+/m1/s1
InChIKeyYPTGEJIJEFLLGC-NDKRRWIDSA-N
MW688.67 g/mol
LogP7.28
Rot. Bonds8

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

3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 127045860) has the molecular formula C35H34F6N4O4 and a molecular weight of 688.67 g/mol. Its IUPAC name is 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile
PubChem CID127045860
Molecular FormulaC35H34F6N4O4
Molecular Weight688.67 g/mol
Exact Mass688.25
IUPAC Name3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile
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)c2)CC1
InChIInChI=1S/C35H34F6N4O4/c1-2-5-30-33(49-26-10-8-24(9-11-26)34(36,37)38,15-4-17-45(30)31(46)28-22-43-16-12-29(28)35(39,40)41)32(47)44-18-13-25(14-19-44)48-27-7-3-6-23(20-27)21-42/h3,6-12,16,20,22,25,30H,2,4-5,13-15,17-19H2,1H3/t30-,33+/m1/s1
InChIKeyYPTGEJIJEFLLGC-NDKRRWIDSA-N
XLogP7.28
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.67
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile (CID 127045860) is 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile 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)c2)CC1.
What is the InChIKey of 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is YPTGEJIJEFLLGC-NDKRRWIDSA-N. The full InChI is InChI=1S/C35H34F6N4O4/c1-2-5-30-33(49-26-10-8-24(9-11-26)34(36,37)38,15-4-17-45(30)31(46)28-22-43-16-12-29(28)35(39,40)41)32(47)44-18-13-25(14-19-44)48-27-7-3-6-23(20-27)21-42/h3,6-12,16,20,22,25,30H,2,4-5,13-15,17-19H2,1H3/t30-,33+/m1/s1.
What are the key properties of 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile?
3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 688.67 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 127045860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).