N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide

C26H16Cl3F7N2O — CID 90226997

IUPACN-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1(c2ccc(Cl)nc2)CC1)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H16Cl3F7N2O/c27-19-10-14(11-20(28)22(19)30)17(25(31,32)33)5-2-13-1-4-16(18(9-13)26(34,35)36)23(39)38-24(7-8-24)15-3-6-21(29)37-12-15/h1-6,9-12,17H,7-8H2,(H,38,39)/b5-2+
InChIKeyLQHIMXHNARNBRV-GORDUTHDSA-N
MW611.77 g/mol
LogP8.98
Rot. Bonds6

About N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide

N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide (PubChem CID 90226997) has the molecular formula C26H16Cl3F7N2O and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide
PubChem CID90226997
Molecular FormulaC26H16Cl3F7N2O
Molecular Weight611.77 g/mol
Exact Mass610.02
IUPAC NameN-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NC1(c2ccc(Cl)nc2)CC1)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C26H16Cl3F7N2O/c27-19-10-14(11-20(28)22(19)30)17(25(31,32)33)5-2-13-1-4-16(18(9-13)26(34,35)36)23(39)38-24(7-8-24)15-3-6-21(29)37-12-15/h1-6,9-12,17H,7-8H2,(H,38,39)/b5-2+
InChIKeyLQHIMXHNARNBRV-GORDUTHDSA-N
XLogP8.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide (CID 90226997) is N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide is O=C(NC1(c2ccc(Cl)nc2)CC1)c1ccc(/C=C/C(c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide?
The InChIKey is LQHIMXHNARNBRV-GORDUTHDSA-N. The full InChI is InChI=1S/C26H16Cl3F7N2O/c27-19-10-14(11-20(28)22(19)30)17(25(31,32)33)5-2-13-1-4-16(18(9-13)26(34,35)36)23(39)38-24(7-8-24)15-3-6-21(29)37-12-15/h1-6,9-12,17H,7-8H2,(H,38,39)/b5-2+.
What are the key properties of N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide?
N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide has a molecular weight of 611.77 g/mol, XLogP of 8.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyridinyl)cyclopropyl]-4-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 90226997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).