1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

C32H35F3N4O2 — CID 118354945

IUPAC1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4C(F)(F)F)ccc32)CC1
InChIInChI=1S/C32H35F3N4O2/c33-32(34,35)31-27(21-36-39(31)30-8-4-5-19-41-30)25-10-11-28-26(20-25)15-18-38(28)22-24-13-16-37(17-14-24)29(40)12-9-23-6-2-1-3-7-23/h1-3,6-7,10-11,15,18,20-21,24,30H,4-5,8-9,12-14,16-17,19,22H2
InChIKeyVEANSVNANJUQIC-UHFFFAOYSA-N
MW564.65 g/mol
LogP7.09
Rot. Bonds7

About 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one

1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 118354945) has the molecular formula C32H35F3N4O2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID118354945
Molecular FormulaC32H35F3N4O2
Molecular Weight564.65 g/mol
Exact Mass564.27
IUPAC Name1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4C(F)(F)F)ccc32)CC1
InChIInChI=1S/C32H35F3N4O2/c33-32(34,35)31-27(21-36-39(31)30-8-4-5-19-41-30)25-10-11-28-26(20-25)15-18-38(28)22-24-13-16-37(17-14-24)29(40)12-9-23-6-2-1-3-7-23/h1-3,6-7,10-11,15,18,20-21,24,30H,4-5,8-9,12-14,16-17,19,22H2
InChIKeyVEANSVNANJUQIC-UHFFFAOYSA-N
XLogP7.09
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one (CID 118354945) is 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is VEANSVNANJUQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N4O2/c33-32(34,35)31-27(21-36-39(31)30-8-4-5-19-41-30)25-10-11-28-26(20-25)15-18-38(28)22-24-13-16-37(17-14-24)29(40)12-9-23-6-2-1-3-7-23/h1-3,6-7,10-11,15,18,20-21,24,30H,4-5,8-9,12-14,16-17,19,22H2.
What are the key properties of 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 564.65 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 118354945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).