N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide

C22H25F3N4O2 — CID 86952237

IUPACN,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C22H25F3N4O2/c1-28(2)20(30)16-4-3-5-18(12-16)26-21(31)27-19-10-11-29(14-19)13-15-6-8-17(9-7-15)22(23,24)25/h3-9,12,19H,10-11,13-14H2,1-2H3,(H2,26,27,31)
InChIKeyVPWTVZMVUYRMII-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.80
Rot. Bonds5

About N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide

N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide (PubChem CID 86952237) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
PubChem CID86952237
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC NameN,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1cccc(NC(=O)NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C22H25F3N4O2/c1-28(2)20(30)16-4-3-5-18(12-16)26-21(31)27-19-10-11-29(14-19)13-15-6-8-17(9-7-15)22(23,24)25/h3-9,12,19H,10-11,13-14H2,1-2H3,(H2,26,27,31)
InChIKeyVPWTVZMVUYRMII-UHFFFAOYSA-N
XLogP3.80
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
The IUPAC name of N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide (CID 86952237) is N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide is CN(C)C(=O)c1cccc(NC(=O)NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
The InChIKey is VPWTVZMVUYRMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-28(2)20(30)16-4-3-5-18(12-16)26-21(31)27-19-10-11-29(14-19)13-15-6-8-17(9-7-15)22(23,24)25/h3-9,12,19H,10-11,13-14H2,1-2H3,(H2,26,27,31).
What are the key properties of N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide has a molecular weight of 434.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide is sourced from PubChem (CID 86952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).