(E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine

C23H23ClF9N3S — CID 144785620

IUPAC(E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine
SMILESCC(C)(C)S/N=C(\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN1.FC(F)(F)c1ccc(Cl)cn1
InChIInChI=1S/C17H20F6N2S.C6H3ClF3N/c1-15(2,3)26-25-14(13-5-4-6-24-13)10-7-11(16(18,19)20)9-12(8-10)17(21,22)23;7-4-1-2-5(11-3-4)6(8,9)10/h7-9,13,24H,4-6H2,1-3H3;1-3H/b25-14+;
InChIKeyARRXHWCMHIOYSU-WJKHLOCDSA-N
MW579.96 g/mol
LogP8.47
Rot. Bonds3

About (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine

(E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine (PubChem CID 144785620) has the molecular formula C23H23ClF9N3S and a molecular weight of 579.96 g/mol. Its IUPAC name is (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name(E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine
PubChem CID144785620
Molecular FormulaC23H23ClF9N3S
Molecular Weight579.96 g/mol
Exact Mass579.12
IUPAC Name(E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine
SMILESCC(C)(C)S/N=C(\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN1.FC(F)(F)c1ccc(Cl)cn1
InChIInChI=1S/C17H20F6N2S.C6H3ClF3N/c1-15(2,3)26-25-14(13-5-4-6-24-13)10-7-11(16(18,19)20)9-12(8-10)17(21,22)23;7-4-1-2-5(11-3-4)6(8,9)10/h7-9,13,24H,4-6H2,1-3H3;1-3H/b25-14+;
InChIKeyARRXHWCMHIOYSU-WJKHLOCDSA-N
XLogP8.47
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.96
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2R)-pyrrolidin-2-yl]-2-(trifluoromethyl)pyridine
CID 97289984
(2S)-N-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxamide
CID 24749623
(2R)-N-[6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]pyrrolidine-2-carboxamide
CID 143190836
N-[3-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2,4-difluorophenyl]sulfonylpyrrolidine-2-carboxamide
CID 140733526
N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 11701623
2-chloro-3-pyrrolidin-2-yl-5-(trifluoromethyl)pyridine
CID 130144513
acetic acid;5-piperidin-2-yl-2-(trifluoromethyl)pyridine
CID 174645141
methyl (3S)-3-(5-chloro-2-pyridinyl)-3-(cyclopropylcarbamoylamino)-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 58920037
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 58920060
1-[(1S)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920749
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 73317529
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)ethyl]-3-cyclopentylurea
CID 58920659

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine?
The IUPAC name of (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine (CID 144785620) is (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine.
What is the SMILES notation for (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine?
The canonical SMILES for (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine is CC(C)(C)S/N=C(\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN1.FC(F)(F)c1ccc(Cl)cn1.
What is the InChIKey of (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine?
The InChIKey is ARRXHWCMHIOYSU-WJKHLOCDSA-N. The full InChI is InChI=1S/C17H20F6N2S.C6H3ClF3N/c1-15(2,3)26-25-14(13-5-4-6-24-13)10-7-11(16(18,19)20)9-12(8-10)17(21,22)23;7-4-1-2-5(11-3-4)6(8,9)10/h7-9,13,24H,4-6H2,1-3H3;1-3H/b25-14+;.
What are the key properties of (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine?
(E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine has a molecular weight of 579.96 g/mol, XLogP of 8.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3,5-bis(trifluoromethyl)phenyl]-N-tert-butylsulfanyl-1-pyrrolidin-2-ylmethanimine;5-chloro-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 144785620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).