3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C30H30F3N5O — CID 58266733

IUPAC3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cc3c2c1OC1CCCCC1
InChIInChI=1S/C30H30F3N5O/c31-30(32,33)22-10-12-38(13-11-22)18-19-6-8-20(9-7-19)21-14-24-27-26(37-29(24)36-16-21)17-35-25(15-34)28(27)39-23-4-2-1-3-5-23/h6-9,14,16-17,22-23H,1-5,10-13,18H2,(H,36,37)
InChIKeyQHPWCODYXCZNGE-UHFFFAOYSA-N
MW533.60 g/mol
LogP7.14
Rot. Bonds5

About 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58266733) has the molecular formula C30H30F3N5O and a molecular weight of 533.60 g/mol. Its IUPAC name is 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58266733
Molecular FormulaC30H30F3N5O
Molecular Weight533.60 g/mol
Exact Mass533.24
IUPAC Name3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cc3c2c1OC1CCCCC1
InChIInChI=1S/C30H30F3N5O/c31-30(32,33)22-10-12-38(13-11-22)18-19-6-8-20(9-7-19)21-14-24-27-26(37-29(24)36-16-21)17-35-25(15-34)28(27)39-23-4-2-1-3-5-23/h6-9,14,16-17,22-23H,1-5,10-13,18H2,(H,36,37)
InChIKeyQHPWCODYXCZNGE-UHFFFAOYSA-N
XLogP7.14
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

Gdc-0425
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58266733) is 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2[nH]c3ncc(-c4ccc(CN5CCC(C(F)(F)F)CC5)cc4)cc3c2c1OC1CCCCC1.
What is the InChIKey of 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is QHPWCODYXCZNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O/c31-30(32,33)22-10-12-38(13-11-22)18-19-6-8-20(9-7-19)21-14-24-27-26(37-29(24)36-16-21)17-35-25(15-34)28(27)39-23-4-2-1-3-5-23/h6-9,14,16-17,22-23H,1-5,10-13,18H2,(H,36,37).
What are the key properties of 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 533.60 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58266733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).