N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide

C26H21F6N5O — CID 146217677

IUPACN-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCCN2c2cc(-c3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H21F6N5O/c27-25(28,29)19-9-7-18(8-10-19)20-14-22(36-24(35-20)26(30,31)32)37-13-1-2-21(37)23(38)34-12-11-16-3-5-17(15-33)6-4-16/h3-10,14,21H,1-2,11-13H2,(H,34,38)
InChIKeyYACBFCZLQMRBLQ-UHFFFAOYSA-N
MW533.48 g/mol
LogP5.38
Rot. Bonds6

About N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide

N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 146217677) has the molecular formula C26H21F6N5O and a molecular weight of 533.48 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID146217677
Molecular FormulaC26H21F6N5O
Molecular Weight533.48 g/mol
Exact Mass533.17
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(CCNC(=O)C2CCCN2c2cc(-c3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H21F6N5O/c27-25(28,29)19-9-7-18(8-10-19)20-14-22(36-24(35-20)26(30,31)32)37-13-1-2-21(37)23(38)34-12-11-16-3-5-17(15-33)6-4-16/h3-10,14,21H,1-2,11-13H2,(H,34,38)
InChIKeyYACBFCZLQMRBLQ-UHFFFAOYSA-N
XLogP5.38
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 146217677) is N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(-c3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is YACBFCZLQMRBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O/c27-25(28,29)19-9-7-18(8-10-19)20-14-22(36-24(35-20)26(30,31)32)37-13-1-2-21(37)23(38)34-12-11-16-3-5-17(15-33)6-4-16/h3-10,14,21H,1-2,11-13H2,(H,34,38).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 533.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).