propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate

C36H43F3N2O3 — CID 22995645

IUPACpropan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCC(C)OC(=O)CC(C)(CCCN1CCC(N(C)C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H43F3N2O3/c1-26(2)44-33(42)25-35(3,28-11-6-5-7-12-28)21-10-22-41-23-19-30(20-24-41)40(4)34(43)32-14-9-8-13-31(32)27-15-17-29(18-16-27)36(37,38)39/h5-9,11-18,26,30H,10,19-25H2,1-4H3
InChIKeyDPLNEAYZLWLODZ-UHFFFAOYSA-N
MW608.75 g/mol
LogP7.99
Rot. Bonds11

About propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate

propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (PubChem CID 22995645) has the molecular formula C36H43F3N2O3 and a molecular weight of 608.75 g/mol. Its IUPAC name is propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
PubChem CID22995645
Molecular FormulaC36H43F3N2O3
Molecular Weight608.75 g/mol
Exact Mass608.32
IUPAC Namepropan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
SMILESCC(C)OC(=O)CC(C)(CCCN1CCC(N(C)C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C36H43F3N2O3/c1-26(2)44-33(42)25-35(3,28-11-6-5-7-12-28)21-10-22-41-23-19-30(20-24-41)40(4)34(43)32-14-9-8-13-31(32)27-15-17-29(18-16-27)36(37,38)39/h5-9,11-18,26,30H,10,19-25H2,1-4H3
InChIKeyDPLNEAYZLWLODZ-UHFFFAOYSA-N
XLogP7.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The IUPAC name of propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate (CID 22995645) is propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate.
What is the SMILES notation for propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The canonical SMILES for propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is CC(C)OC(=O)CC(C)(CCCN1CCC(N(C)C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
The InChIKey is DPLNEAYZLWLODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N2O3/c1-26(2)44-33(42)25-35(3,28-11-6-5-7-12-28)21-10-22-41-23-19-30(20-24-41)40(4)34(43)32-14-9-8-13-31(32)27-15-17-29(18-16-27)36(37,38)39/h5-9,11-18,26,30H,10,19-25H2,1-4H3.
What are the key properties of propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate?
propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate has a molecular weight of 608.75 g/mol, XLogP of 7.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate is sourced from PubChem (CID 22995645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).