(3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide

C16H19Cl2F3N2O — CID 162587380

IUPAC(3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCCNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2F3N2O/c17-13-5-4-10(7-14(13)18)12-8-22-6-2-1-3-11(12)15(24)23-9-16(19,20)21/h4-5,7,11-12,22H,1-3,6,8-9H2,(H,23,24)/t11?,12-/m1/s1
InChIKeyQCGXXZPPBOIZHO-PIJUOVFKSA-N
MW383.24 g/mol
LogP4.15
Rot. Bonds3

About (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide

(3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide (PubChem CID 162587380) has the molecular formula C16H19Cl2F3N2O and a molecular weight of 383.24 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide
PubChem CID162587380
Molecular FormulaC16H19Cl2F3N2O
Molecular Weight383.24 g/mol
Exact Mass382.08
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCCNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H19Cl2F3N2O/c17-13-5-4-10(7-14(13)18)12-8-22-6-2-1-3-11(12)15(24)23-9-16(19,20)21/h4-5,7,11-12,22H,1-3,6,8-9H2,(H,23,24)/t11?,12-/m1/s1
InChIKeyQCGXXZPPBOIZHO-PIJUOVFKSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide (CID 162587380) is (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide is O=C(NCC(F)(F)F)C1CCCCNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide?
The InChIKey is QCGXXZPPBOIZHO-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H19Cl2F3N2O/c17-13-5-4-10(7-14(13)18)12-8-22-6-2-1-3-11(12)15(24)23-9-16(19,20)21/h4-5,7,11-12,22H,1-3,6,8-9H2,(H,23,24)/t11?,12-/m1/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide?
(3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide has a molecular weight of 383.24 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-N-(2,2,2-trifluoroethyl)azocane-4-carboxamide is sourced from PubChem (CID 162587380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).