N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene

C28H31ClF4N2 — CID 143473691

IUPACN-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene
SMILESC=C(CCC)C(C)CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.Cc1ccccc1
InChIInChI=1S/C21H23ClF4N2.C7H8/c1-4-5-13(2)14(3)11-28-20(19-7-6-17(22)12-27-19)15-8-16(21(24,25)26)10-18(23)9-15;1-7-5-3-2-4-6-7/h6-10,12,14,20,28H,2,4-5,11H2,1,3H3;2-6H,1H3/t14?,20-;/m0./s1
InChIKeyNRCCRSAVPZNDLM-ARAGSMPVSA-N
MW507.02 g/mol
LogP8.56
Rot. Bonds8

About N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene

N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene (PubChem CID 143473691) has the molecular formula C28H31ClF4N2 and a molecular weight of 507.02 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene
PubChem CID143473691
Molecular FormulaC28H31ClF4N2
Molecular Weight507.02 g/mol
Exact Mass506.21
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene
SMILESC=C(CCC)C(C)CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.Cc1ccccc1
InChIInChI=1S/C21H23ClF4N2.C7H8/c1-4-5-13(2)14(3)11-28-20(19-7-6-17(22)12-27-19)15-8-16(21(24,25)26)10-18(23)9-15;1-7-5-3-2-4-6-7/h6-10,12,14,20,28H,2,4-5,11H2,1,3H3;2-6H,1H3/t14?,20-;/m0./s1
InChIKeyNRCCRSAVPZNDLM-ARAGSMPVSA-N
XLogP8.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene (CID 143473691) is N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene is C=C(CCC)C(C)CN[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.Cc1ccccc1.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene?
The InChIKey is NRCCRSAVPZNDLM-ARAGSMPVSA-N. The full InChI is InChI=1S/C21H23ClF4N2.C7H8/c1-4-5-13(2)14(3)11-28-20(19-7-6-17(22)12-27-19)15-8-16(21(24,25)26)10-18(23)9-15;1-7-5-3-2-4-6-7/h6-10,12,14,20,28H,2,4-5,11H2,1,3H3;2-6H,1H3/t14?,20-;/m0./s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene?
N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene has a molecular weight of 507.02 g/mol, XLogP of 8.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methyl-3-methylidenehexan-1-amine;toluene is sourced from PubChem (CID 143473691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).