4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C20H23ClF3N3O — CID 171572448

IUPAC4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(CCC(F)(F)F)cn2)CC1
InChIInChI=1S/C20H23ClF3N3O/c1-19(28)7-5-14(6-8-19)27-17-10-18(21)26-12-15(17)16-3-2-13(11-25-16)4-9-20(22,23)24/h2-3,10-12,14,28H,4-9H2,1H3,(H,26,27)
InChIKeyMXJXBSDVQHTZTP-UHFFFAOYSA-N
MW413.87 g/mol
LogP5.40
Rot. Bonds5

About 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572448) has the molecular formula C20H23ClF3N3O and a molecular weight of 413.87 g/mol. Its IUPAC name is 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572448
Molecular FormulaC20H23ClF3N3O
Molecular Weight413.87 g/mol
Exact Mass413.15
IUPAC Name4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(CCC(F)(F)F)cn2)CC1
InChIInChI=1S/C20H23ClF3N3O/c1-19(28)7-5-14(6-8-19)27-17-10-18(21)26-12-15(17)16-3-2-13(11-25-16)4-9-20(22,23)24/h2-3,10-12,14,28H,4-9H2,1H3,(H,26,27)
InChIKeyMXJXBSDVQHTZTP-UHFFFAOYSA-N
XLogP5.40
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.87
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572448) is 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(CCC(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is MXJXBSDVQHTZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N3O/c1-19(28)7-5-14(6-8-19)27-17-10-18(21)26-12-15(17)16-3-2-13(11-25-16)4-9-20(22,23)24/h2-3,10-12,14,28H,4-9H2,1H3,(H,26,27).
What are the key properties of 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 413.87 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).