2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile

C28H29F3N4O — CID 58238935

IUPAC2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ncccc3C#N)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N4O/c1-19-13-22(15-24(14-19)28(29,30)31)20(2)36-18-27(23-8-4-3-5-9-23)11-10-25(17-34-27)35-26-21(16-32)7-6-12-33-26/h3-9,12-15,20,25,34H,10-11,17-18H2,1-2H3,(H,33,35)/t20-,25+,27-/m1/s1
InChIKeyUDLRUAMQTLCNHZ-ZBKJKTKLSA-N
MW494.56 g/mol
LogP6.12
Rot. Bonds7

About 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile

2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 58238935) has the molecular formula C28H29F3N4O and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID58238935
Molecular FormulaC28H29F3N4O
Molecular Weight494.56 g/mol
Exact Mass494.23
IUPAC Name2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ncccc3C#N)CN2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H29F3N4O/c1-19-13-22(15-24(14-19)28(29,30)31)20(2)36-18-27(23-8-4-3-5-9-23)11-10-25(17-34-27)35-26-21(16-32)7-6-12-33-26/h3-9,12-15,20,25,34H,10-11,17-18H2,1-2H3,(H,33,35)/t20-,25+,27-/m1/s1
InChIKeyUDLRUAMQTLCNHZ-ZBKJKTKLSA-N
XLogP6.12
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile (CID 58238935) is 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile is Cc1cc([C@@H](C)OC[C@@]2(c3ccccc3)CC[C@H](Nc3ncccc3C#N)CN2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is UDLRUAMQTLCNHZ-ZBKJKTKLSA-N. The full InChI is InChI=1S/C28H29F3N4O/c1-19-13-22(15-24(14-19)28(29,30)31)20(2)36-18-27(23-8-4-3-5-9-23)11-10-25(17-34-27)35-26-21(16-32)7-6-12-33-26/h3-9,12-15,20,25,34H,10-11,17-18H2,1-2H3,(H,33,35)/t20-,25+,27-/m1/s1.
What are the key properties of 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 494.56 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,6S)-6-[[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 58238935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).