N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C25H23ClF3N5O4 — CID 126732019

IUPACN-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc4c(c(Cl)c32)OCCO4)C1
InChIInChI=1S/C25H23ClF3N5O4/c1-2-19(35)33-8-4-3-5-15(13-33)34-21-16(12-17-22(20(21)26)38-10-9-37-17)31-24(34)32-23(36)14-6-7-30-18(11-14)25(27,28)29/h2,6-7,11-12,15H,1,3-5,8-10,13H2,(H,31,32,36)/t15-/m1/s1
InChIKeySIMVBKPYZUWLSF-OAHLLOKOSA-N
MW549.94 g/mol
LogP4.87
Rot. Bonds4

About N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 126732019) has the molecular formula C25H23ClF3N5O4 and a molecular weight of 549.94 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID126732019
Molecular FormulaC25H23ClF3N5O4
Molecular Weight549.94 g/mol
Exact Mass549.14
IUPAC NameN-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc4c(c(Cl)c32)OCCO4)C1
InChIInChI=1S/C25H23ClF3N5O4/c1-2-19(35)33-8-4-3-5-15(13-33)34-21-16(12-17-22(20(21)26)38-10-9-37-17)31-24(34)32-23(36)14-6-7-30-18(11-14)25(27,28)29/h2,6-7,11-12,15H,1,3-5,8-10,13H2,(H,31,32,36)/t15-/m1/s1
InChIKeySIMVBKPYZUWLSF-OAHLLOKOSA-N
XLogP4.87
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 126732019) is N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3cc4c(c(Cl)c32)OCCO4)C1.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is SIMVBKPYZUWLSF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4/c1-2-19(35)33-8-4-3-5-15(13-33)34-21-16(12-17-22(20(21)26)38-10-9-37-17)31-24(34)32-23(36)14-6-7-30-18(11-14)25(27,28)29/h2,6-7,11-12,15H,1,3-5,8-10,13H2,(H,31,32,36)/t15-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 549.94 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-prop-2-enoylazepan-3-yl]-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 126732019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).