N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide

C23H22ClF7N2O — CID 11691985

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C23H22ClF7N2O/c1-32(9-6-14-10-16(22(26,27)28)13-17(11-14)23(29,30)31)21(34)20(33-7-2-3-8-33)15-4-5-19(25)18(24)12-15/h4-5,10-13,20H,2-3,6-9H2,1H3
InChIKeyYRDCXLBUQWFQDA-UHFFFAOYSA-N
MW510.88 g/mol
LogP6.35
Rot. Bonds6

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide (PubChem CID 11691985) has the molecular formula C23H22ClF7N2O and a molecular weight of 510.88 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide
PubChem CID11691985
Molecular FormulaC23H22ClF7N2O
Molecular Weight510.88 g/mol
Exact Mass510.13
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccc(F)c(Cl)c1)N1CCCC1
InChIInChI=1S/C23H22ClF7N2O/c1-32(9-6-14-10-16(22(26,27)28)13-17(11-14)23(29,30)31)21(34)20(33-7-2-3-8-33)15-4-5-19(25)18(24)12-15/h4-5,10-13,20H,2-3,6-9H2,1H3
InChIKeyYRDCXLBUQWFQDA-UHFFFAOYSA-N
XLogP6.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.88
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide (CID 11691985) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccc(F)c(Cl)c1)N1CCCC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide?
The InChIKey is YRDCXLBUQWFQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF7N2O/c1-32(9-6-14-10-16(22(26,27)28)13-17(11-14)23(29,30)31)21(34)20(33-7-2-3-8-33)15-4-5-19(25)18(24)12-15/h4-5,10-13,20H,2-3,6-9H2,1H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide has a molecular weight of 510.88 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(3-chloro-4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 11691985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).