N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide

C25H26F3N5O4 — CID 67509345

IUPACN-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide
SMILESCCCCC(NC(=O)c1cccnc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1)C1(C(N)=O)OCCO1
InChIInChI=1S/C25H26F3N5O4/c1-2-3-6-20(24(23(29)35)36-12-13-37-24)32-22(34)18-5-4-11-30-21(18)33-14-19(31-15-33)16-7-9-17(10-8-16)25(26,27)28/h4-5,7-11,14-15,20H,2-3,6,12-13H2,1H3,(H2,29,35)(H,32,34)
InChIKeyKEKAASKTEZPQOV-UHFFFAOYSA-N
MW517.51 g/mol
LogP3.47
Rot. Bonds9

About N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide

N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide (PubChem CID 67509345) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide
PubChem CID67509345
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC NameN-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide
SMILESCCCCC(NC(=O)c1cccnc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1)C1(C(N)=O)OCCO1
InChIInChI=1S/C25H26F3N5O4/c1-2-3-6-20(24(23(29)35)36-12-13-37-24)32-22(34)18-5-4-11-30-21(18)33-14-19(31-15-33)16-7-9-17(10-8-16)25(26,27)28/h4-5,7-11,14-15,20H,2-3,6,12-13H2,1H3,(H2,29,35)(H,32,34)
InChIKeyKEKAASKTEZPQOV-UHFFFAOYSA-N
XLogP3.47
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide (CID 67509345) is N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide is CCCCC(NC(=O)c1cccnc1-n1cnc(-c2ccc(C(F)(F)F)cc2)c1)C1(C(N)=O)OCCO1.
What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?
The InChIKey is KEKAASKTEZPQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-2-3-6-20(24(23(29)35)36-12-13-37-24)32-22(34)18-5-4-11-30-21(18)33-14-19(31-15-33)16-7-9-17(10-8-16)25(26,27)28/h4-5,7-11,14-15,20H,2-3,6,12-13H2,1H3,(H2,29,35)(H,32,34).
What are the key properties of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide?
N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide has a molecular weight of 517.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)pentyl]-2-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67509345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).