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

C26H21ClF3N3O2 — CID 67437231

IUPACN-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESN#Cc1ccc(C(c2ccc(Cl)cc2)N2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C26H21ClF3N3O2/c27-21-9-5-19(6-10-21)24(18-3-1-17(15-31)2-4-18)33-14-13-22(16-33)32-25(34)20-7-11-23(12-8-20)35-26(28,29)30/h1-12,22,24H,13-14,16H2,(H,32,34)/t22-,24?/m1/s1
InChIKeyFCEZFDOQQQWONR-LETIRJCYSA-N
MW499.92 g/mol
LogP5.70
Rot. Bonds6

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

N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 67437231) has the molecular formula C26H21ClF3N3O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID67437231
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC NameN-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESN#Cc1ccc(C(c2ccc(Cl)cc2)N2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C26H21ClF3N3O2/c27-21-9-5-19(6-10-21)24(18-3-1-17(15-31)2-4-18)33-14-13-22(16-33)32-25(34)20-7-11-23(12-8-20)35-26(28,29)30/h1-12,22,24H,13-14,16H2,(H,32,34)/t22-,24?/m1/s1
InChIKeyFCEZFDOQQQWONR-LETIRJCYSA-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 N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 67437231) is N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is N#Cc1ccc(C(c2ccc(Cl)cc2)N2CC[C@@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2)cc1.
What is the InChIKey of N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is FCEZFDOQQQWONR-LETIRJCYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c27-21-9-5-19(6-10-21)24(18-3-1-17(15-31)2-4-18)33-14-13-22(16-33)32-25(34)20-7-11-23(12-8-20)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 N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)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 N-[(3R)-1-[(4-chlorophenyl)-(4-cyanophenyl)methyl]pyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 67437231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).