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

C26H25F6N5O — CID 131981549

IUPAC2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(OC/C=C/c3ccccc3C(F)(F)F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C26H25F6N5O/c27-25(28,29)18-7-2-1-5-16(18)6-4-14-38-22-10-9-17(15-19(22)26(30,31)32)20-11-12-35-23(36-20)21-8-3-13-37(21)24(33)34/h1-2,4-7,9-11,15,21H,3,8,12-14H2,(H3,33,34)(H,35,36)/b6-4+
InChIKeyWIMWVHYVKLOUNM-GQCTYLIASA-N
MW537.51 g/mol
LogP5.52
Rot. Bonds6

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

2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981549) has the molecular formula C26H25F6N5O and a molecular weight of 537.51 g/mol. Its IUPAC name is 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
PubChem CID131981549
Molecular FormulaC26H25F6N5O
Molecular Weight537.51 g/mol
Exact Mass537.20
IUPAC Name2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(OC/C=C/c3ccccc3C(F)(F)F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C26H25F6N5O/c27-25(28,29)18-7-2-1-5-16(18)6-4-14-38-22-10-9-17(15-19(22)26(30,31)32)20-11-12-35-23(36-20)21-8-3-13-37(21)24(33)34/h1-2,4-7,9-11,15,21H,3,8,12-14H2,(H3,33,34)(H,35,36)/b6-4+
InChIKeyWIMWVHYVKLOUNM-GQCTYLIASA-N
XLogP5.52
TPSA86.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide (CID 131981549) is 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1C1=NCC=C(c2ccc(OC/C=C/c3ccccc3C(F)(F)F)c(C(F)(F)F)c2)N1.
What is the InChIKey of 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
The InChIKey is WIMWVHYVKLOUNM-GQCTYLIASA-N. The full InChI is InChI=1S/C26H25F6N5O/c27-25(28,29)18-7-2-1-5-16(18)6-4-14-38-22-10-9-17(15-19(22)26(30,31)32)20-11-12-35-23(36-20)21-8-3-13-37(21)24(33)34/h1-2,4-7,9-11,15,21H,3,8,12-14H2,(H3,33,34)(H,35,36)/b6-4+.
What are the key properties of 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide?
2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide has a molecular weight of 537.51 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).