2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole

C19H22ClFN2O3S — CID 177134015

IUPAC2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole
SMILESCc1[nH]c([C@H](OC2CC3(CCC3)C2)c2ccc(F)c(Cl)c2)nc1S(C)(=O)=O
InChIInChI=1S/C19H22ClFN2O3S/c1-11-18(27(2,24)25)23-17(22-11)16(12-4-5-15(21)14(20)8-12)26-13-9-19(10-13)6-3-7-19/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyZADVRDVQAKDQMH-MRXNPFEDSA-N
MW412.91 g/mol
LogP4.35
Rot. Bonds5

About 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole

2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole (PubChem CID 177134015) has the molecular formula C19H22ClFN2O3S and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole.

Molecular Properties

Compound Name2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole
PubChem CID177134015
Molecular FormulaC19H22ClFN2O3S
Molecular Weight412.91 g/mol
Exact Mass412.10
IUPAC Name2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole
SMILESCc1[nH]c([C@H](OC2CC3(CCC3)C2)c2ccc(F)c(Cl)c2)nc1S(C)(=O)=O
InChIInChI=1S/C19H22ClFN2O3S/c1-11-18(27(2,24)25)23-17(22-11)16(12-4-5-15(21)14(20)8-12)26-13-9-19(10-13)6-3-7-19/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyZADVRDVQAKDQMH-MRXNPFEDSA-N
XLogP4.35
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole?
The IUPAC name of 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole (CID 177134015) is 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole.
What is the SMILES notation for 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole?
The canonical SMILES for 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole is Cc1[nH]c([C@H](OC2CC3(CCC3)C2)c2ccc(F)c(Cl)c2)nc1S(C)(=O)=O.
What is the InChIKey of 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole?
The InChIKey is ZADVRDVQAKDQMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S/c1-11-18(27(2,24)25)23-17(22-11)16(12-4-5-15(21)14(20)8-12)26-13-9-19(10-13)6-3-7-19/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole?
2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole has a molecular weight of 412.91 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3-chloro-4-fluorophenyl)-spiro[3.3]heptan-2-yloxymethyl]-5-methyl-4-methylsulfonyl-1H-imidazole is sourced from PubChem (CID 177134015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).