6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide

C20H22ClF3N2O2 — CID 151313096

IUPAC6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CC=CC(CC(CC2CC2)c2ccc(C(F)(F)F)nc2)(C(N)=O)C1Cl
InChIInChI=1S/C20H22ClF3N2O2/c1-28-15-3-2-8-19(17(15)21,18(25)27)10-14(9-12-4-5-12)13-6-7-16(26-11-13)20(22,23)24/h2-3,6-8,11-12,14,17H,4-5,9-10H2,1H3,(H2,25,27)
InChIKeyOEVQENFOUAGALQ-UHFFFAOYSA-N
MW414.86 g/mol
LogP4.55
Rot. Bonds7

About 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide

6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 151313096) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID151313096
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCOC1=CC=CC(CC(CC2CC2)c2ccc(C(F)(F)F)nc2)(C(N)=O)C1Cl
InChIInChI=1S/C20H22ClF3N2O2/c1-28-15-3-2-8-19(17(15)21,18(25)27)10-14(9-12-4-5-12)13-6-7-16(26-11-13)20(22,23)24/h2-3,6-8,11-12,14,17H,4-5,9-10H2,1H3,(H2,25,27)
InChIKeyOEVQENFOUAGALQ-UHFFFAOYSA-N
XLogP4.55
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide (CID 151313096) is 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide is COC1=CC=CC(CC(CC2CC2)c2ccc(C(F)(F)F)nc2)(C(N)=O)C1Cl.
What is the InChIKey of 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is OEVQENFOUAGALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2/c1-28-15-3-2-8-19(17(15)21,18(25)27)10-14(9-12-4-5-12)13-6-7-16(26-11-13)20(22,23)24/h2-3,6-8,11-12,14,17H,4-5,9-10H2,1H3,(H2,25,27).
What are the key properties of 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide?
6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 414.86 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[3-cyclopropyl-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-5-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 151313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).