N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C31H37F3N6O3 — CID 118401946

IUPACN-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCN(C(C)C)CC4)c32)C1
InChIInChI=1S/C31H37F3N6O3/c1-4-27(41)39-15-6-5-8-22(19-39)40-28-24(9-7-10-25(28)43-23-12-16-38(17-13-23)20(2)3)36-30(40)37-29(42)21-11-14-35-26(18-21)31(32,33)34/h4,7,9-11,14,18,20,22-23H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,36,37,42)/t22-/m1/s1
InChIKeyGZGNXVGUFFOVHZ-JOCHJYFZSA-N
MW598.67 g/mol
LogP5.69
Rot. Bonds7

About N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118401946) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118401946
Molecular FormulaC31H37F3N6O3
Molecular Weight598.67 g/mol
Exact Mass598.29
IUPAC NameN-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCN(C(C)C)CC4)c32)C1
InChIInChI=1S/C31H37F3N6O3/c1-4-27(41)39-15-6-5-8-22(19-39)40-28-24(9-7-10-25(28)43-23-12-16-38(17-13-23)20(2)3)36-30(40)37-29(42)21-11-14-35-26(18-21)31(32,33)34/h4,7,9-11,14,18,20,22-23H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,36,37,42)/t22-/m1/s1
InChIKeyGZGNXVGUFFOVHZ-JOCHJYFZSA-N
XLogP5.69
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118401946) is N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cccc(OC4CCN(C(C)C)CC4)c32)C1.
What is the InChIKey of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is GZGNXVGUFFOVHZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-4-27(41)39-15-6-5-8-22(19-39)40-28-24(9-7-10-25(28)43-23-12-16-38(17-13-23)20(2)3)36-30(40)37-29(42)21-11-14-35-26(18-21)31(32,33)34/h4,7,9-11,14,18,20,22-23H,1,5-6,8,12-13,15-17,19H2,2-3H3,(H,36,37,42)/t22-/m1/s1.
What are the key properties of N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 598.67 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-propan-2-ylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118401946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).