N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

C25H31ClF3N3O2S — CID 143615291

IUPACN-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N(C)Cc1ccc(Cl)cc1.CSCc1cc(C(F)(F)F)ccc1NC(=O)N1CCCC1C
InChIInChI=1S/C15H19F3N2OS.C10H12ClNO/c1-10-4-3-7-20(10)14(21)19-13-6-5-12(15(16,17)18)8-11(13)9-22-2;1-8(13)12(2)7-9-3-5-10(11)6-4-9/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,21);3-6H,7H2,1-2H3
InChIKeyCYJBJGRNDYPVNV-UHFFFAOYSA-N
MW530.06 g/mol
LogP6.90
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 143615291) has the molecular formula C25H31ClF3N3O2S and a molecular weight of 530.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID143615291
Molecular FormulaC25H31ClF3N3O2S
Molecular Weight530.06 g/mol
Exact Mass529.18
IUPAC NameN-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCC(=O)N(C)Cc1ccc(Cl)cc1.CSCc1cc(C(F)(F)F)ccc1NC(=O)N1CCCC1C
InChIInChI=1S/C15H19F3N2OS.C10H12ClNO/c1-10-4-3-7-20(10)14(21)19-13-6-5-12(15(16,17)18)8-11(13)9-22-2;1-8(13)12(2)7-9-3-5-10(11)6-4-9/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,21);3-6H,7H2,1-2H3
InChIKeyCYJBJGRNDYPVNV-UHFFFAOYSA-N
XLogP6.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-N-[(4-chlorophenyl)methyl]-1-N-[[2-ethyl-5-(trifluoromethyl)phenyl]methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 143615079
(2R)-1-N-[2-chloro-6-iodo-4-(trifluoromethyl)phenyl]-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71134588
(2R)-2-N-[(4-chlorophenyl)methyl]-2-N-methyl-1-N-[4-(trifluoromethyl)phenyl]azetidine-1,2-dicarboxamide
CID 25233758
(2R)-1-N-(6-chloro-2-methyl-3-pyridinyl)-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 89303525
1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42708841
1-N-(4-chloro-2,6-dimethylphenyl)-2-N-[(4-chlorophenyl)methyl]-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 71131532
N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 90694637
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
(2S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 97444034
N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
CID 72886751
(2R)-2-[4-[(4-chlorophenyl)methyl]-1,2-oxazol-5-yl]-N-[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]pyrrolidine-1-carboxamide
CID 25252813
(2R)-N-(2-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 40611905

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide (CID 143615291) is N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is CC(=O)N(C)Cc1ccc(Cl)cc1.CSCc1cc(C(F)(F)F)ccc1NC(=O)N1CCCC1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is CYJBJGRNDYPVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS.C10H12ClNO/c1-10-4-3-7-20(10)14(21)19-13-6-5-12(15(16,17)18)8-11(13)9-22-2;1-8(13)12(2)7-9-3-5-10(11)6-4-9/h5-6,8,10H,3-4,7,9H2,1-2H3,(H,19,21);3-6H,7H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide?
N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 530.06 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-methylacetamide;2-methyl-N-[2-(methylsulfanylmethyl)-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 143615291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).