4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide

C26H21ClF3N3O2 — CID 69374787

IUPAC4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESN#Cc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCC(NC(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H21ClF3N3O2/c27-21-9-5-20(6-10-21)25(34)32-22-13-14-33(16-22)24(18-3-1-17(15-31)2-4-18)19-7-11-23(12-8-19)35-26(28,29)30/h1-12,22,24H,13-14,16H2,(H,32,34)/t22?,24-/m1/s1
InChIKeyQKVPTRRJLWYBJY-SYIFMXBLSA-N
MW499.92 g/mol
LogP5.70
Rot. Bonds6

About 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide

4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 69374787) has the molecular formula C26H21ClF3N3O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID69374787
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC Name4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESN#Cc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCC(NC(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H21ClF3N3O2/c27-21-9-5-20(6-10-21)25(34)32-22-13-14-33(16-22)24(18-3-1-17(15-31)2-4-18)19-7-11-23(12-8-19)35-26(28,29)30/h1-12,22,24H,13-14,16H2,(H,32,34)/t22?,24-/m1/s1
InChIKeyQKVPTRRJLWYBJY-SYIFMXBLSA-N
XLogP5.70
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 69374787) is 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide is N#Cc1ccc([C@H](c2ccc(OC(F)(F)F)cc2)N2CCC(NC(=O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is QKVPTRRJLWYBJY-SYIFMXBLSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c27-21-9-5-20(6-10-21)25(34)32-22-13-14-33(16-22)24(18-3-1-17(15-31)2-4-18)19-7-11-23(12-8-19)35-26(28,29)30/h1-12,22,24H,13-14,16H2,(H,32,34)/t22?,24-/m1/s1.
What are the key properties of 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide?
4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 499.92 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(R)-(4-cyanophenyl)-[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 69374787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).