(4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one

C23H30F2N2O4 — CID 157490375

IUPAC(4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one
SMILESCC(=O)C[C@@H](CF)COC1CCC(Oc2nc3c(F)cc(OC4CC4)cc3n2C)CC1
InChIInChI=1S/C23H30F2N2O4/c1-14(28)9-15(12-24)13-29-16-3-5-18(6-4-16)31-23-26-22-20(25)10-19(30-17-7-8-17)11-21(22)27(23)2/h10-11,15-18H,3-9,12-13H2,1-2H3/t15-,16?,18?/m0/s1
InChIKeyNGHCAPOYAGKTKV-HJOIGYKYSA-N
MW436.50 g/mol
LogP4.53
Rot. Bonds10

About (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one

(4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one (PubChem CID 157490375) has the molecular formula C23H30F2N2O4 and a molecular weight of 436.50 g/mol. Its IUPAC name is (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one.

Molecular Properties

Compound Name(4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one
PubChem CID157490375
Molecular FormulaC23H30F2N2O4
Molecular Weight436.50 g/mol
Exact Mass436.22
IUPAC Name(4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one
SMILESCC(=O)C[C@@H](CF)COC1CCC(Oc2nc3c(F)cc(OC4CC4)cc3n2C)CC1
InChIInChI=1S/C23H30F2N2O4/c1-14(28)9-15(12-24)13-29-16-3-5-18(6-4-16)31-23-26-22-20(25)10-19(30-17-7-8-17)11-21(22)27(23)2/h10-11,15-18H,3-9,12-13H2,1-2H3/t15-,16?,18?/m0/s1
InChIKeyNGHCAPOYAGKTKV-HJOIGYKYSA-N
XLogP4.53
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one?
The IUPAC name of (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one (CID 157490375) is (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one.
What is the SMILES notation for (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one?
The canonical SMILES for (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one is CC(=O)C[C@@H](CF)COC1CCC(Oc2nc3c(F)cc(OC4CC4)cc3n2C)CC1.
What is the InChIKey of (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one?
The InChIKey is NGHCAPOYAGKTKV-HJOIGYKYSA-N. The full InChI is InChI=1S/C23H30F2N2O4/c1-14(28)9-15(12-24)13-29-16-3-5-18(6-4-16)31-23-26-22-20(25)10-19(30-17-7-8-17)11-21(22)27(23)2/h10-11,15-18H,3-9,12-13H2,1-2H3/t15-,16?,18?/m0/s1.
What are the key properties of (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one?
(4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one has a molecular weight of 436.50 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-(6-cyclopropyloxy-4-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxymethyl]-5-fluoropentan-2-one is sourced from PubChem (CID 157490375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).