N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide

C18H15ClF5N3O — CID 152640446

IUPACN-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide
SMILES[H]/N=C(/c1c(F)cccc1F)N(CC1(c2ncc(C(F)(F)F)cc2Cl)CC1)OC
InChIInChI=1S/C18H15ClF5N3O/c1-28-27(16(25)14-12(20)3-2-4-13(14)21)9-17(5-6-17)15-11(19)7-10(8-26-15)18(22,23)24/h2-4,7-8,25H,5-6,9H2,1H3/b25-16-
InChIKeyZFLDNOXPQGIYBC-XYGWBWBKSA-N
MW419.78 g/mol
LogP4.95
Rot. Bonds5

About N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide

N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide (PubChem CID 152640446) has the molecular formula C18H15ClF5N3O and a molecular weight of 419.78 g/mol. Its IUPAC name is N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide
PubChem CID152640446
Molecular FormulaC18H15ClF5N3O
Molecular Weight419.78 g/mol
Exact Mass419.08
IUPAC NameN-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide
SMILES[H]/N=C(/c1c(F)cccc1F)N(CC1(c2ncc(C(F)(F)F)cc2Cl)CC1)OC
InChIInChI=1S/C18H15ClF5N3O/c1-28-27(16(25)14-12(20)3-2-4-13(14)21)9-17(5-6-17)15-11(19)7-10(8-26-15)18(22,23)24/h2-4,7-8,25H,5-6,9H2,1H3/b25-16-
InChIKeyZFLDNOXPQGIYBC-XYGWBWBKSA-N
XLogP4.95
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.78
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide?
The IUPAC name of N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide (CID 152640446) is N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide.
What is the SMILES notation for N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide?
The canonical SMILES for N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide is [H]/N=C(/c1c(F)cccc1F)N(CC1(c2ncc(C(F)(F)F)cc2Cl)CC1)OC.
What is the InChIKey of N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide?
The InChIKey is ZFLDNOXPQGIYBC-XYGWBWBKSA-N. The full InChI is InChI=1S/C18H15ClF5N3O/c1-28-27(16(25)14-12(20)3-2-4-13(14)21)9-17(5-6-17)15-11(19)7-10(8-26-15)18(22,23)24/h2-4,7-8,25H,5-6,9H2,1H3/b25-16-.
What are the key properties of N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide?
N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide has a molecular weight of 419.78 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]methyl]-2,6-difluoro-N-methoxybenzenecarboximidamide is sourced from PubChem (CID 152640446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).