4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide

C32H37F3N2O2 — CID 118705884

IUPAC4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
SMILESCN1CCC(Oc2ccc(CCNC(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C32H37F3N2O2/c1-31(2,3)25-11-8-23(9-12-25)30(38)36-17-14-22-10-13-28(39-27-15-18-37(4)19-16-27)21-29(22)24-6-5-7-26(20-24)32(33,34)35/h5-13,20-21,27H,14-19H2,1-4H3,(H,36,38)
InChIKeyVPVNIFGOWVZDER-UHFFFAOYSA-N
MW538.65 g/mol
LogP7.12
Rot. Bonds7

About 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide

4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide (PubChem CID 118705884) has the molecular formula C32H37F3N2O2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
PubChem CID118705884
Molecular FormulaC32H37F3N2O2
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
SMILESCN1CCC(Oc2ccc(CCNC(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1
InChIInChI=1S/C32H37F3N2O2/c1-31(2,3)25-11-8-23(9-12-25)30(38)36-17-14-22-10-13-28(39-27-15-18-37(4)19-16-27)21-29(22)24-6-5-7-26(20-24)32(33,34)35/h5-13,20-21,27H,14-19H2,1-4H3,(H,36,38)
InChIKeyVPVNIFGOWVZDER-UHFFFAOYSA-N
XLogP7.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 58443192
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CID 58443218
CID 58443218
CID 58443229
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CID 58443230
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CID 25190483
CID 25190483

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide (CID 118705884) is 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide is CN1CCC(Oc2ccc(CCNC(=O)c3ccc(C(C)(C)C)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
The InChIKey is VPVNIFGOWVZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O2/c1-31(2,3)25-11-8-23(9-12-25)30(38)36-17-14-22-10-13-28(39-27-15-18-37(4)19-16-27)21-29(22)24-6-5-7-26(20-24)32(33,34)35/h5-13,20-21,27H,14-19H2,1-4H3,(H,36,38).
What are the key properties of 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide?
4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[4-(1-methylpiperidin-4-yl)oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide is sourced from PubChem (CID 118705884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).