4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile

C39H42F6N4O5S — CID 88854438

IUPAC4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OC(C)CCC(C)=O)CC1
InChIInChI=1S/C39H42F6N4O5S/c1-4-8-32-37(54-27-21-33(55-23-27)39(43,44)45,14-7-18-49(32)34(51)28-22-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(24-46,16-20-48)30-9-5-6-10-31(30)53-26(3)12-11-25(2)50/h5-6,9-10,13,17,21-23,26,32H,4,7-8,11-12,14-16,18-20H2,1-3H3/t26?,32-,37+/m1/s1
InChIKeyKKJHVZSHEDZGAL-ORRNCGDQSA-N
MW792.84 g/mol
LogP8.62
Rot. Bonds12

About 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile

4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile (PubChem CID 88854438) has the molecular formula C39H42F6N4O5S and a molecular weight of 792.84 g/mol. Its IUPAC name is 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
PubChem CID88854438
Molecular FormulaC39H42F6N4O5S
Molecular Weight792.84 g/mol
Exact Mass792.28
IUPAC Name4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OC(C)CCC(C)=O)CC1
InChIInChI=1S/C39H42F6N4O5S/c1-4-8-32-37(54-27-21-33(55-23-27)39(43,44)45,14-7-18-49(32)34(51)28-22-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(24-46,16-20-48)30-9-5-6-10-31(30)53-26(3)12-11-25(2)50/h5-6,9-10,13,17,21-23,26,32H,4,7-8,11-12,14-16,18-20H2,1-3H3/t26?,32-,37+/m1/s1
InChIKeyKKJHVZSHEDZGAL-ORRNCGDQSA-N
XLogP8.62
TPSA112.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile (CID 88854438) is 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2ccccc2OC(C)CCC(C)=O)CC1.
What is the InChIKey of 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
The InChIKey is KKJHVZSHEDZGAL-ORRNCGDQSA-N. The full InChI is InChI=1S/C39H42F6N4O5S/c1-4-8-32-37(54-27-21-33(55-23-27)39(43,44)45,14-7-18-49(32)34(51)28-22-47-17-13-29(28)38(40,41)42)35(52)48-19-15-36(24-46,16-20-48)30-9-5-6-10-31(30)53-26(3)12-11-25(2)50/h5-6,9-10,13,17,21-23,26,32H,4,7-8,11-12,14-16,18-20H2,1-3H3/t26?,32-,37+/m1/s1.
What are the key properties of 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile?
4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile has a molecular weight of 792.84 g/mol, XLogP of 8.62, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 88854438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).