4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide

C20H29ClFN3O2 — CID 153338498

IUPAC4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide
SMILESCNC(=O)C1(NCCC2CCC(c3ncc(F)cc3Cl)CC2)CCOCC1
InChIInChI=1S/C20H29ClFN3O2/c1-23-19(26)20(7-10-27-11-8-20)25-9-6-14-2-4-15(5-3-14)18-17(21)12-16(22)13-24-18/h12-15,25H,2-11H2,1H3,(H,23,26)
InChIKeyCWTMILYLSJJIFX-UHFFFAOYSA-N
MW397.92 g/mol
LogP3.42
Rot. Bonds6

About 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide

4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide (PubChem CID 153338498) has the molecular formula C20H29ClFN3O2 and a molecular weight of 397.92 g/mol. Its IUPAC name is 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide
PubChem CID153338498
Molecular FormulaC20H29ClFN3O2
Molecular Weight397.92 g/mol
Exact Mass397.19
IUPAC Name4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide
SMILESCNC(=O)C1(NCCC2CCC(c3ncc(F)cc3Cl)CC2)CCOCC1
InChIInChI=1S/C20H29ClFN3O2/c1-23-19(26)20(7-10-27-11-8-20)25-9-6-14-2-4-15(5-3-14)18-17(21)12-16(22)13-24-18/h12-15,25H,2-11H2,1H3,(H,23,26)
InChIKeyCWTMILYLSJJIFX-UHFFFAOYSA-N
XLogP3.42
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
The IUPAC name of 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide (CID 153338498) is 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide.
What is the SMILES notation for 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
The canonical SMILES for 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide is CNC(=O)C1(NCCC2CCC(c3ncc(F)cc3Cl)CC2)CCOCC1.
What is the InChIKey of 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
The InChIKey is CWTMILYLSJJIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN3O2/c1-23-19(26)20(7-10-27-11-8-20)25-9-6-14-2-4-15(5-3-14)18-17(21)12-16(22)13-24-18/h12-15,25H,2-11H2,1H3,(H,23,26).
What are the key properties of 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide?
4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide has a molecular weight of 397.92 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide is sourced from PubChem (CID 153338498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).