1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C28H33ClN2O3 — CID 68770758

IUPAC1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(N1CCCCC1)C1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN2O3/c29-24-11-9-22(10-12-24)28(26(33)34)19-23(28)20-30-17-13-27(14-18-30,21-7-3-1-4-8-21)25(32)31-15-5-2-6-16-31/h1,3-4,7-12,23H,2,5-6,13-20H2,(H,33,34)
InChIKeySKDJGFHBUDMAKY-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.73
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 68770758) has the molecular formula C28H33ClN2O3 and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID68770758
Molecular FormulaC28H33ClN2O3
Molecular Weight481.04 g/mol
Exact Mass480.22
IUPAC Name1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(N1CCCCC1)C1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H33ClN2O3/c29-24-11-9-22(10-12-24)28(26(33)34)19-23(28)20-30-17-13-27(14-18-30,21-7-3-1-4-8-21)25(32)31-15-5-2-6-16-31/h1,3-4,7-12,23H,2,5-6,13-20H2,(H,33,34)
InChIKeySKDJGFHBUDMAKY-UHFFFAOYSA-N
XLogP4.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 68771397
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-N-benzyl-1-(4-chlorophenyl)-N-methylcyclopropane-1-carboxamide
CID 11713642
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
2-[[4-(methylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-1-phenylcyclopropane-1-carboxylic acid
CID 68768689
[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
CID 11477295
(1-phenylcyclopropyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71929478
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-benzyl-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423141
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251424
[(1R,2R)-2-(aminomethyl)-1-phenylcyclopropyl]-pyrrolidin-1-ylmethanone
CID 3064685
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 133129071

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 68770758) is 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(N1CCCCC1)C1(c2ccccc2)CCN(CC2CC2(C(=O)O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SKDJGFHBUDMAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O3/c29-24-11-9-22(10-12-24)28(26(33)34)19-23(28)20-30-17-13-27(14-18-30,21-7-3-1-4-8-21)25(32)31-15-5-2-6-16-31/h1,3-4,7-12,23H,2,5-6,13-20H2,(H,33,34).
What are the key properties of 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 481.04 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 68770758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).