N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide

C33H34F6N2O2 — CID 54438814

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide
SMILESCC(=O)CC1(c2ccccc2)CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C33H34F6N2O2/c1-23(42)22-31(26-11-7-4-8-12-26)14-17-41(18-15-31)29(25-9-5-3-6-10-25)30(43)40(2)16-13-24-19-27(32(34,35)36)21-28(20-24)33(37,38)39/h3-12,19-21,29H,13-18,22H2,1-2H3
InChIKeyWMQALQONFPUQKD-UHFFFAOYSA-N
MW604.64 g/mol
LogP7.48
Rot. Bonds9

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide (PubChem CID 54438814) has the molecular formula C33H34F6N2O2 and a molecular weight of 604.64 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide
PubChem CID54438814
Molecular FormulaC33H34F6N2O2
Molecular Weight604.64 g/mol
Exact Mass604.25
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide
SMILESCC(=O)CC1(c2ccccc2)CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIInChI=1S/C33H34F6N2O2/c1-23(42)22-31(26-11-7-4-8-12-26)14-17-41(18-15-31)29(25-9-5-3-6-10-25)30(43)40(2)16-13-24-19-27(32(34,35)36)21-28(20-24)33(37,38)39/h3-12,19-21,29H,13-18,22H2,1-2H3
InChIKeyWMQALQONFPUQKD-UHFFFAOYSA-N
XLogP7.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide (CID 54438814) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide is CC(=O)CC1(c2ccccc2)CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide?
The InChIKey is WMQALQONFPUQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6N2O2/c1-23(42)22-31(26-11-7-4-8-12-26)14-17-41(18-15-31)29(25-9-5-3-6-10-25)30(43)40(2)16-13-24-19-27(32(34,35)36)21-28(20-24)33(37,38)39/h3-12,19-21,29H,13-18,22H2,1-2H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide has a molecular weight of 604.64 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(2-oxopropyl)-4-phenylpiperidin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 54438814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).