4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C36H37ClF3N5O3 — CID 159356521

IUPAC4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1ccc(C(F)(F)F)cn1.O=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O.C17H16F3N3O2/c20-16-8-6-15(7-9-16)19(23)22-18-11-4-14(5-12-18)3-10-17-2-1-13-21-17;18-17(19,20)12-3-6-14(22-9-12)16(24)23-13-4-1-11(2-5-13)15-10-21-7-8-25-15/h4-9,11-12,17,21H,1-3,10,13H2,(H,22,23);1-6,9,15,21H,7-8,10H2,(H,23,24)
InChIKeyLHZJLPOPFOPMMM-UHFFFAOYSA-N
MW680.17 g/mol
LogP7.29
Rot. Bonds8

About 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide

4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 159356521) has the molecular formula C36H37ClF3N5O3 and a molecular weight of 680.17 g/mol. Its IUPAC name is 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID159356521
Molecular FormulaC36H37ClF3N5O3
Molecular Weight680.17 g/mol
Exact Mass679.25
IUPAC Name4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1ccc(C(F)(F)F)cn1.O=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O.C17H16F3N3O2/c20-16-8-6-15(7-9-16)19(23)22-18-11-4-14(5-12-18)3-10-17-2-1-13-21-17;18-17(19,20)12-3-6-14(22-9-12)16(24)23-13-4-1-11(2-5-13)15-10-21-7-8-25-15/h4-9,11-12,17,21H,1-3,10,13H2,(H,22,23);1-6,9,15,21H,7-8,10H2,(H,23,24)
InChIKeyLHZJLPOPFOPMMM-UHFFFAOYSA-N
XLogP7.29
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.17
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 53251568
5-chloro-N-(4-morpholin-2-ylphenyl)pyridine-2-carboxamide
CID 53251574
N-[2-chloro-4-[(2S)-morpholin-2-yl]phenyl]-5-cyanopyridine-2-carboxamide
CID 71086936
N-[2-chloro-4-[(2R)-morpholin-2-yl]phenyl]-5-cyanopyridine-2-carboxamide
CID 71086984
6-chloro-4-N-[3-fluoro-4-[(2S)-morpholin-2-yl]phenyl]pyridine-2,4-dicarboxamide
CID 89262065
US9790230, Example 36
CID 118700343
US9790230, Example 71
CID 118700380
US10870623, Example 16
CID 138686088
4-Chloro-N-[6-[(2S)-morpholin-2-yl]-3-pyridyl]benzamide
CID 118484358
(RS)-4-Chloro-N-(6-morpholin-2-yl-3-pyridyl)benzamide
CID 118484372
4-Chloro-N-[6-[(2R)-morpholin-2-yl]-3-pyridyl]benzamide
CID 118484999
US10508107, Example 12
CID 124566233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 159356521) is 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1ccc(C2CNCCO2)cc1)c1ccc(C(F)(F)F)cn1.O=C(Nc1ccc(CCC2CCCN2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is LHZJLPOPFOPMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O.C17H16F3N3O2/c20-16-8-6-15(7-9-16)19(23)22-18-11-4-14(5-12-18)3-10-17-2-1-13-21-17;18-17(19,20)12-3-6-14(22-9-12)16(24)23-13-4-1-11(2-5-13)15-10-21-7-8-25-15/h4-9,11-12,17,21H,1-3,10,13H2,(H,22,23);1-6,9,15,21H,7-8,10H2,(H,23,24).
What are the key properties of 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 680.17 g/mol, XLogP of 7.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide;N-(4-morpholin-2-ylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 159356521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).