2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine

C23H22ClF8N5 — CID 160739521

IUPAC2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESFc1cnc(Cl)cc1N1CCC(C(F)(F)F)CC1.[C-]#[N+]c1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1
InChIInChI=1S/C12H11F4N3.C11H11ClF4N2/c1-17-11-6-10(9(13)7-18-11)19-4-2-8(3-5-19)12(14,15)16;12-10-5-9(8(13)6-17-10)18-3-1-7(2-4-18)11(14,15)16/h6-8H,2-5H2;5-7H,1-4H2
InChIKeyRVJUBGMGKBVXKR-UHFFFAOYSA-N
MW555.90 g/mol
LogP7.20
Rot. Bonds2

About 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine

2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine (PubChem CID 160739521) has the molecular formula C23H22ClF8N5 and a molecular weight of 555.90 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
PubChem CID160739521
Molecular FormulaC23H22ClF8N5
Molecular Weight555.90 g/mol
Exact Mass555.14
IUPAC Name2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
SMILESFc1cnc(Cl)cc1N1CCC(C(F)(F)F)CC1.[C-]#[N+]c1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1
InChIInChI=1S/C12H11F4N3.C11H11ClF4N2/c1-17-11-6-10(9(13)7-18-11)19-4-2-8(3-5-19)12(14,15)16;12-10-5-9(8(13)6-17-10)18-3-1-7(2-4-18)11(14,15)16/h6-8H,2-5H2;5-7H,1-4H2
InChIKeyRVJUBGMGKBVXKR-UHFFFAOYSA-N
XLogP7.20
TPSA36.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.90
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

8-(2-chloro-5-fluoro-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane;8-(5-fluoro-2-isocyano-4-pyridinyl)-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octane
CID 157155648
5-fluoro-2-methyl-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 118008416
2-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine
CID 103757124
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
1-(2-chloro-5-fluoro-4-pyridinyl)azetidine-3-carboxylic acid
CID 163368011
2,5-difluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 142449315
2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol
CID 167426940
4-chloro-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-amine
CID 79033428
5-fluoro-4-methyl-2-[4-(trifluoromethyl)piperidin-1-yl]aniline
CID 103590507
2-chloro-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazine
CID 103054322
[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]-4-pyridinyl]methanamine
CID 114926672
4-chloro-2-cyclopropyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 80950703

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
The IUPAC name of 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine (CID 160739521) is 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine is Fc1cnc(Cl)cc1N1CCC(C(F)(F)F)CC1.[C-]#[N+]c1cc(N2CCC(C(F)(F)F)CC2)c(F)cn1.
What is the InChIKey of 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
The InChIKey is RVJUBGMGKBVXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3.C11H11ClF4N2/c1-17-11-6-10(9(13)7-18-11)19-4-2-8(3-5-19)12(14,15)16;12-10-5-9(8(13)6-17-10)18-3-1-7(2-4-18)11(14,15)16/h6-8H,2-5H2;5-7H,1-4H2.
What are the key properties of 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine?
2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine has a molecular weight of 555.90 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine;5-fluoro-2-isocyano-4-[4-(trifluoromethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 160739521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).