3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide

C39H41Cl2F3N4O2 — CID 157239980

IUPAC3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21F3N2O.C19H20Cl2N2O/c21-20(22,23)16-8-6-15(7-9-16)19(26)25-18-11-4-14(5-12-18)3-10-17-2-1-13-24-17;20-17-10-6-14(12-18(17)21)19(24)23-16-8-4-13(5-9-16)3-7-15-2-1-11-22-15/h4-9,11-12,17,24H,1-3,10,13H2,(H,25,26);4-6,8-10,12,15,22H,1-3,7,11H2,(H,23,24)
InChIKeyAVCDAPLSLRLTHP-UHFFFAOYSA-N
MW725.68 g/mol
LogP9.57
Rot. Bonds10

About 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide

3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 157239980) has the molecular formula C39H41Cl2F3N4O2 and a molecular weight of 725.68 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide
PubChem CID157239980
Molecular FormulaC39H41Cl2F3N4O2
Molecular Weight725.68 g/mol
Exact Mass724.26
IUPAC Name3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21F3N2O.C19H20Cl2N2O/c21-20(22,23)16-8-6-15(7-9-16)19(26)25-18-11-4-14(5-12-18)3-10-17-2-1-13-24-17;20-17-10-6-14(12-18(17)21)19(24)23-16-8-4-13(5-9-16)3-7-15-2-1-11-22-15/h4-9,11-12,17,24H,1-3,10,13H2,(H,25,26);4-6,8-10,12,15,22H,1-3,7,11H2,(H,23,24)
InChIKeyAVCDAPLSLRLTHP-UHFFFAOYSA-N
XLogP9.57
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 59.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide
CID 53251569
4-fluoro-N-[4-(2-piperidin-2-ylethyl)phenyl]benzamide
CID 58315755
5-fluoro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]pyridine-2-carboxamide
CID 58315768
N-(2-pyrrolidin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 114793758
4-bromo-3-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 81295641
3-acetyl-4-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 147118620
1-[4-(2-pyrrolidin-2-ylethyl)phenyl]ethanone
CID 162399316
4-[(3,4-dichlorophenyl)methylamino]-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 46371251
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
2-(3,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 63045287
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69370189
4-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 4880235

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide (CID 157239980) is 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(C(F)(F)F)cc1.O=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is AVCDAPLSLRLTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O.C19H20Cl2N2O/c21-20(22,23)16-8-6-15(7-9-16)19(26)25-18-11-4-14(5-12-18)3-10-17-2-1-13-24-17;20-17-10-6-14(12-18(17)21)19(24)23-16-8-4-13(5-9-16)3-7-15-2-1-11-22-15/h4-9,11-12,17,24H,1-3,10,13H2,(H,25,26);4-6,8-10,12,15,22H,1-3,7,11H2,(H,23,24).
What are the key properties of 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide?
3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 725.68 g/mol, XLogP of 9.57, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-[4-(2-pyrrolidin-2-ylethyl)phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 157239980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).