trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid

C24H28N2O3 — CID 178169179

IUPACtrans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H28N2O3/c27-23(21-17-22(21)24(28)29)26(19-9-5-2-6-10-19)20-12-15-25(16-13-20)14-11-18-7-3-1-4-8-18/h1-10,20-22H,11-17H2,(H,28,29)/t21-,22-/m0/s1
InChIKeyCXCGPKLIFRAHKA-VXKWHMMOSA-N
MW392.50 g/mol
LogP3.45
Rot. Bonds7

About trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 178169179) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID178169179
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Nametrans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H28N2O3/c27-23(21-17-22(21)24(28)29)26(19-9-5-2-6-10-19)20-12-15-25(16-13-20)14-11-18-7-3-1-4-8-18/h1-10,20-22H,11-17H2,(H,28,29)/t21-,22-/m0/s1
InChIKeyCXCGPKLIFRAHKA-VXKWHMMOSA-N
XLogP3.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
2,2,2-trifluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 155907714
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 139032969
2-fluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 11631733
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
methyl (E)-4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)but-2-enoate
CID 10834364
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanethioamide
CID 6449214

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid (CID 178169179) is trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is CXCGPKLIFRAHKA-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-23(21-17-22(21)24(28)29)26(19-9-5-2-6-10-19)20-12-15-25(16-13-20)14-11-18-7-3-1-4-8-18/h1-10,20-22H,11-17H2,(H,28,29)/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 392.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[phenyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178169179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).