N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide

C29H26F6N4O2 — CID 10120868

IUPACN-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide
SMILESCCCCNC(=O)c1c(-c2ccccc2)nc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1Cc1cccnc1
InChIInChI=1S/C29H26F6N4O2/c1-2-3-16-37-26(40)24-23(20-9-5-4-6-10-20)38-25(39(24)18-19-8-7-15-36-17-19)21-11-13-22(14-12-21)27(41,28(30,31)32)29(33,34)35/h4-15,17,41H,2-3,16,18H2,1H3,(H,37,40)
InChIKeyPRQGNIKECUVEGM-UHFFFAOYSA-N
MW576.54 g/mol
LogP6.50
Rot. Bonds9

About N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide

N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide (PubChem CID 10120868) has the molecular formula C29H26F6N4O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide
PubChem CID10120868
Molecular FormulaC29H26F6N4O2
Molecular Weight576.54 g/mol
Exact Mass576.20
IUPAC NameN-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide
SMILESCCCCNC(=O)c1c(-c2ccccc2)nc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1Cc1cccnc1
InChIInChI=1S/C29H26F6N4O2/c1-2-3-16-37-26(40)24-23(20-9-5-4-6-10-20)38-25(39(24)18-19-8-7-15-36-17-19)21-11-13-22(14-12-21)27(41,28(30,31)32)29(33,34)35/h4-15,17,41H,2-3,16,18H2,1H3,(H,37,40)
InChIKeyPRQGNIKECUVEGM-UHFFFAOYSA-N
XLogP6.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide?
The IUPAC name of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide (CID 10120868) is N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide is CCCCNC(=O)c1c(-c2ccccc2)nc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1Cc1cccnc1.
What is the InChIKey of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide?
The InChIKey is PRQGNIKECUVEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2/c1-2-3-16-37-26(40)24-23(20-9-5-4-6-10-20)38-25(39(24)18-19-8-7-15-36-17-19)21-11-13-22(14-12-21)27(41,28(30,31)32)29(33,34)35/h4-15,17,41H,2-3,16,18H2,1H3,(H,37,40).
What are the key properties of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide?
N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide has a molecular weight of 576.54 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-phenyl-3-(pyridin-3-ylmethyl)imidazole-4-carboxamide is sourced from PubChem (CID 10120868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).