cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid

C25H29FN2O3 — CID 68766686

IUPACcis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H29FN2O3/c1-18(29)27(2)24(19-6-4-3-5-7-19)12-14-28(15-13-24)17-21-16-25(21,23(30)31)20-8-10-22(26)11-9-20/h3-11,21H,12-17H2,1-2H3,(H,30,31)/t21-,25+/m0/s1
InChIKeyZCBILADWNMLTAO-SQJMNOBHSA-N
MW424.52 g/mol
LogP3.64
Rot. Bonds6

About cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 68766686) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID68766686
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Namecis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H29FN2O3/c1-18(29)27(2)24(19-6-4-3-5-7-19)12-14-28(15-13-24)17-21-16-25(21,23(30)31)20-8-10-22(26)11-9-20/h3-11,21H,12-17H2,1-2H3,(H,30,31)/t21-,25+/m0/s1
InChIKeyZCBILADWNMLTAO-SQJMNOBHSA-N
XLogP3.64
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid (CID 68766686) is cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid is CC(=O)N(C)C1(c2ccccc2)CCN(C[C@@H]2C[C@@]2(C(=O)O)c2ccc(F)cc2)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is ZCBILADWNMLTAO-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-18(29)27(2)24(19-6-4-3-5-7-19)12-14-28(15-13-24)17-21-16-25(21,23(30)31)20-8-10-22(26)11-9-20/h3-11,21H,12-17H2,1-2H3,(H,30,31)/t21-,25+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 424.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68766686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).