propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate

C34H39F3N2O3 — CID 142039240

IUPACpropan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)C)(c1ccccc1)C(C)N1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C34H39F3N2O3/c1-5-33(32(41)42-23(2)3,26-11-7-6-8-12-26)24(4)39-21-19-28(20-22-39)38-31(40)30-14-10-9-13-29(30)25-15-17-27(18-16-25)34(35,36)37/h6-18,23-24,28H,5,19-22H2,1-4H3,(H,38,40)
InChIKeyCGWVEPCXQQWHLJ-UHFFFAOYSA-N
MW580.69 g/mol
LogP7.25
Rot. Bonds9

About propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate

propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate (PubChem CID 142039240) has the molecular formula C34H39F3N2O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate
PubChem CID142039240
Molecular FormulaC34H39F3N2O3
Molecular Weight580.69 g/mol
Exact Mass580.29
IUPAC Namepropan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate
SMILESCCC(C(=O)OC(C)C)(c1ccccc1)C(C)N1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C34H39F3N2O3/c1-5-33(32(41)42-23(2)3,26-11-7-6-8-12-26)24(4)39-21-19-28(20-22-39)38-31(40)30-14-10-9-13-29(30)25-15-17-27(18-16-25)34(35,36)37/h6-18,23-24,28H,5,19-22H2,1-4H3,(H,38,40)
InChIKeyCGWVEPCXQQWHLJ-UHFFFAOYSA-N
XLogP7.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate with MolForge

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Related Compounds

methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995675
N-[4-[[1-[2-oxo-1-phenyl-2-(propylamino)ethyl]pyrrolidin-3-yl]amino]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741414
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
2-methyl-N-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]benzamide
CID 39511855
methyl 2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]piperidin-1-yl]acetate
CID 58741353
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
propan-2-yl 3-ethyl-6-[4-[[2-(4-ethylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995714
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate?
The IUPAC name of propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate (CID 142039240) is propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate.
What is the SMILES notation for propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate?
The canonical SMILES for propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate is CCC(C(=O)OC(C)C)(c1ccccc1)C(C)N1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate?
The InChIKey is CGWVEPCXQQWHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N2O3/c1-5-33(32(41)42-23(2)3,26-11-7-6-8-12-26)24(4)39-21-19-28(20-22-39)38-31(40)30-14-10-9-13-29(30)25-15-17-27(18-16-25)34(35,36)37/h6-18,23-24,28H,5,19-22H2,1-4H3,(H,38,40).
What are the key properties of propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate?
propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate has a molecular weight of 580.69 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-ethyl-2-phenyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butanoate is sourced from PubChem (CID 142039240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).