4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one

C20H21ClFN3O4 — CID 137473671

IUPAC4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)c21
InChIInChI=1S/C20H21ClFN3O4/c1-24-18-14(23-19(24)27)3-2-4-16(18)29-11-20(28)7-8-25(10-17(20)26)15-6-5-12(21)9-13(15)22/h2-6,9,17,26,28H,7-8,10-11H2,1H3,(H,23,27)/t17-,20-/m1/s1
InChIKeyVPGWGTZYXYWVRQ-YLJYHZDGSA-N
MW421.86 g/mol
LogP2.04
Rot. Bonds4

About 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one

4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one (PubChem CID 137473671) has the molecular formula C20H21ClFN3O4 and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one
PubChem CID137473671
Molecular FormulaC20H21ClFN3O4
Molecular Weight421.86 g/mol
Exact Mass421.12
IUPAC Name4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cccc(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)c21
InChIInChI=1S/C20H21ClFN3O4/c1-24-18-14(23-19(24)27)3-2-4-16(18)29-11-20(28)7-8-25(10-17(20)26)15-6-5-12(21)9-13(15)22/h2-6,9,17,26,28H,7-8,10-11H2,1H3,(H,23,27)/t17-,20-/m1/s1
InChIKeyVPGWGTZYXYWVRQ-YLJYHZDGSA-N
XLogP2.04
TPSA90.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one (CID 137473671) is 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cccc(OC[C@]3(O)CCN(c4ccc(Cl)cc4F)C[C@H]3O)c21.
What is the InChIKey of 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is VPGWGTZYXYWVRQ-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H21ClFN3O4/c1-24-18-14(23-19(24)27)3-2-4-16(18)29-11-20(28)7-8-25(10-17(20)26)15-6-5-12(21)9-13(15)22/h2-6,9,17,26,28H,7-8,10-11H2,1H3,(H,23,27)/t17-,20-/m1/s1.
What are the key properties of 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one?
4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 421.86 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 137473671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).