[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea

C21H29FN4O4 — CID 134357666

IUPAC[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea
SMILESC[C@@H](COC1CCC(Oc2nc3ccc(OC4CC4)c(F)c3n2C)CC1)NC(N)=O
InChIInChI=1S/C21H29FN4O4/c1-12(24-20(23)27)11-28-13-3-5-15(6-4-13)30-21-25-16-9-10-17(29-14-7-8-14)18(22)19(16)26(21)2/h9-10,12-15H,3-8,11H2,1-2H3,(H3,23,24,27)/t12-,13?,15?/m0/s1
InChIKeyYHGFMLMCFUBXKX-OPFPJEHXSA-N
MW420.49 g/mol
LogP3.02
Rot. Bonds8

About [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea

[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea (PubChem CID 134357666) has the molecular formula C21H29FN4O4 and a molecular weight of 420.49 g/mol. Its IUPAC name is [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea
PubChem CID134357666
Molecular FormulaC21H29FN4O4
Molecular Weight420.49 g/mol
Exact Mass420.22
IUPAC Name[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea
SMILESC[C@@H](COC1CCC(Oc2nc3ccc(OC4CC4)c(F)c3n2C)CC1)NC(N)=O
InChIInChI=1S/C21H29FN4O4/c1-12(24-20(23)27)11-28-13-3-5-15(6-4-13)30-21-25-16-9-10-17(29-14-7-8-14)18(22)19(16)26(21)2/h9-10,12-15H,3-8,11H2,1-2H3,(H3,23,24,27)/t12-,13?,15?/m0/s1
InChIKeyYHGFMLMCFUBXKX-OPFPJEHXSA-N
XLogP3.02
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea?
The IUPAC name of [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea (CID 134357666) is [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea?
The canonical SMILES for [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea is C[C@@H](COC1CCC(Oc2nc3ccc(OC4CC4)c(F)c3n2C)CC1)NC(N)=O.
What is the InChIKey of [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea?
The InChIKey is YHGFMLMCFUBXKX-OPFPJEHXSA-N. The full InChI is InChI=1S/C21H29FN4O4/c1-12(24-20(23)27)11-28-13-3-5-15(6-4-13)30-21-25-16-9-10-17(29-14-7-8-14)18(22)19(16)26(21)2/h9-10,12-15H,3-8,11H2,1-2H3,(H3,23,24,27)/t12-,13?,15?/m0/s1.
What are the key properties of [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea?
[(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea has a molecular weight of 420.49 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(6-cyclopropyloxy-7-fluoro-1-methylbenzimidazol-2-yl)oxycyclohexyl]oxypropan-2-yl]urea is sourced from PubChem (CID 134357666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).