4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

C29H31F3N6O — CID 89389528

IUPAC4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3nccc(-c4cccc(OC(F)(F)F)c4)n3)C2)cc1
InChIInChI=1S/C29H31F3N6O/c30-29(31,32)39-24-7-3-5-21(17-24)25-14-15-34-28(36-25)37-27-9-2-1-8-26(27)35-22-6-4-16-38(19-22)23-12-10-20(18-33)11-13-23/h3,5,7,10-15,17,22,26-27,35H,1-2,4,6,8-9,16,19H2,(H,34,36,37)/t22-,26+,27+/m0/s1
InChIKeyAGNPDOFRERIBHL-ZDJNHPEVSA-N
MW536.60 g/mol
LogP5.90
Rot. Bonds7

About 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile

4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (PubChem CID 89389528) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
PubChem CID89389528
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3nccc(-c4cccc(OC(F)(F)F)c4)n3)C2)cc1
InChIInChI=1S/C29H31F3N6O/c30-29(31,32)39-24-7-3-5-21(17-24)25-14-15-34-28(36-25)37-27-9-2-1-8-26(27)35-22-6-4-16-38(19-22)23-12-10-20(18-33)11-13-23/h3,5,7,10-15,17,22,26-27,35H,1-2,4,6,8-9,16,19H2,(H,34,36,37)/t22-,26+,27+/m0/s1
InChIKeyAGNPDOFRERIBHL-ZDJNHPEVSA-N
XLogP5.90
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile (CID 89389528) is 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC[C@H](N[C@@H]3CCCC[C@H]3Nc3nccc(-c4cccc(OC(F)(F)F)c4)n3)C2)cc1.
What is the InChIKey of 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
The InChIKey is AGNPDOFRERIBHL-ZDJNHPEVSA-N. The full InChI is InChI=1S/C29H31F3N6O/c30-29(31,32)39-24-7-3-5-21(17-24)25-14-15-34-28(36-25)37-27-9-2-1-8-26(27)35-22-6-4-16-38(19-22)23-12-10-20(18-33)11-13-23/h3,5,7,10-15,17,22,26-27,35H,1-2,4,6,8-9,16,19H2,(H,34,36,37)/t22-,26+,27+/m0/s1.
What are the key properties of 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile?
4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile has a molecular weight of 536.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(1R,2R)-2-[[4-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]cyclohexyl]amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 89389528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).