2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone

C25H28ClFN2O4 — CID 148869860

IUPAC2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone
SMILESO=C(CC1CCC(NCC2(Oc3ccc(Cl)c(F)c3)COC2)CC1)C1Cc2ccncc2O1
InChIInChI=1S/C25H28ClFN2O4/c26-20-6-5-19(11-21(20)27)33-25(14-31-15-25)13-29-18-3-1-16(2-4-18)9-22(30)23-10-17-7-8-28-12-24(17)32-23/h5-8,11-12,16,18,23,29H,1-4,9-10,13-15H2
InChIKeyPAYNEUZSNZTHQK-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.13
Rot. Bonds8

About 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone

2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone (PubChem CID 148869860) has the molecular formula C25H28ClFN2O4 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone
PubChem CID148869860
Molecular FormulaC25H28ClFN2O4
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone
SMILESO=C(CC1CCC(NCC2(Oc3ccc(Cl)c(F)c3)COC2)CC1)C1Cc2ccncc2O1
InChIInChI=1S/C25H28ClFN2O4/c26-20-6-5-19(11-21(20)27)33-25(14-31-15-25)13-29-18-3-1-16(2-4-18)9-22(30)23-10-17-7-8-28-12-24(17)32-23/h5-8,11-12,16,18,23,29H,1-4,9-10,13-15H2
InChIKeyPAYNEUZSNZTHQK-UHFFFAOYSA-N
XLogP4.13
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone with MolForge

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Related Compounds

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N-[2-(4-chloro-3-fluorophenoxy)ethyl]oxan-4-amine
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CID 155303171
(2S)-6-chloro-N-[(1S,3S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxycyclohexyl]-3,4-dihydro-2H-chromene-2-carboxamide
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N-[[4-(4-chloro-3-ethylphenoxy)-3-pyridinyl]methyl]cyclopropanamine
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6-chloro-N-[4-[2-(4-chloro-3-fluorophenoxy)ethylamino]cyclohexyl]quinoline-2-carboxamide
CID 138678465
N-[(3-aminocyclopentyl)methyl]-2-(4-chloro-3-fluorophenoxy)acetamide
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N-[3-(4-chloro-3-fluorophenoxy)propyl]cyclopentanamine
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(2R)-6-chloro-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 142586654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone?
The IUPAC name of 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone (CID 148869860) is 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone?
The canonical SMILES for 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone is O=C(CC1CCC(NCC2(Oc3ccc(Cl)c(F)c3)COC2)CC1)C1Cc2ccncc2O1.
What is the InChIKey of 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone?
The InChIKey is PAYNEUZSNZTHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O4/c26-20-6-5-19(11-21(20)27)33-25(14-31-15-25)13-29-18-3-1-16(2-4-18)9-22(30)23-10-17-7-8-28-12-24(17)32-23/h5-8,11-12,16,18,23,29H,1-4,9-10,13-15H2.
What are the key properties of 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone?
2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone has a molecular weight of 474.96 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-chloro-3-fluorophenoxy)oxetan-3-yl]methylamino]cyclohexyl]-1-(2,3-dihydrofuro[2,3-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 148869860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).