(1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane

C18H18Cl2F3N3 — CID 56679646

IUPAC(1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C(F)(F)F)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C18H18Cl2F3N3/c1-11-6-15(18(21,22)23)26(25-11)10-16-8-17(16,4-5-24-9-16)12-2-3-13(19)14(20)7-12/h2-3,6-7,24H,4-5,8-10H2,1H3/t16-,17-/m1/s1
InChIKeyYEAGKKNHGFQLKI-IAGOWNOFSA-N
MW404.26 g/mol
LogP4.84
Rot. Bonds3

About (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane

(1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 56679646) has the molecular formula C18H18Cl2F3N3 and a molecular weight of 404.26 g/mol. Its IUPAC name is (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID56679646
Molecular FormulaC18H18Cl2F3N3
Molecular Weight404.26 g/mol
Exact Mass403.08
IUPAC Name(1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane
SMILESCc1cc(C(F)(F)F)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1
InChIInChI=1S/C18H18Cl2F3N3/c1-11-6-15(18(21,22)23)26(25-11)10-16-8-17(16,4-5-24-9-16)12-2-3-13(19)14(20)7-12/h2-3,6-7,24H,4-5,8-10H2,1H3/t16-,17-/m1/s1
InChIKeyYEAGKKNHGFQLKI-IAGOWNOFSA-N
XLogP4.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane (CID 56679646) is (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane is Cc1cc(C(F)(F)F)n(C[C@@]23CNCC[C@]2(c2ccc(Cl)c(Cl)c2)C3)n1.
What is the InChIKey of (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is YEAGKKNHGFQLKI-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H18Cl2F3N3/c1-11-6-15(18(21,22)23)26(25-11)10-16-8-17(16,4-5-24-9-16)12-2-3-13(19)14(20)7-12/h2-3,6-7,24H,4-5,8-10H2,1H3/t16-,17-/m1/s1.
What are the key properties of (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane?
(1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 404.26 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(3,4-dichlorophenyl)-1-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 56679646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).