2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide

C25H25F6N5 — CID 131981270

IUPAC2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C25H25F6N5/c26-24(27,28)18-9-4-15(5-10-18)3-6-16-7-8-17(14-19(16)25(29,30)31)20-11-12-34-22(35-20)21-2-1-13-36(21)23(32)33/h4-5,7-11,14,21H,1-3,6,12-13H2,(H3,32,33)(H,34,35)
InChIKeyOIWLYENJWGNFET-UHFFFAOYSA-N
MW509.50 g/mol
LogP5.21
Rot. Bonds5

About 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide

2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981270) has the molecular formula C25H25F6N5 and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981270
Molecular FormulaC25H25F6N5
Molecular Weight509.50 g/mol
Exact Mass509.20
IUPAC Name2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)N1
InChIInChI=1S/C25H25F6N5/c26-24(27,28)18-9-4-15(5-10-18)3-6-16-7-8-17(14-19(16)25(29,30)31)20-11-12-34-22(35-20)21-2-1-13-36(21)23(32)33/h4-5,7-11,14,21H,1-3,6,12-13H2,(H3,32,33)(H,34,35)
InChIKeyOIWLYENJWGNFET-UHFFFAOYSA-N
XLogP5.21
TPSA77.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (CID 131981270) is 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(CCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)N1.
What is the InChIKey of 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is OIWLYENJWGNFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5/c26-24(27,28)18-9-4-15(5-10-18)3-6-16-7-8-17(14-19(16)25(29,30)31)20-11-12-34-22(35-20)21-2-1-13-36(21)23(32)33/h4-5,7-11,14,21H,1-3,6,12-13H2,(H3,32,33)(H,34,35).
What are the key properties of 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 509.50 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).