cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine

C34H41F2N3O3 — CID 172731194

IUPACcis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine
SMILESCOC(=O)[C@@]1(c2ccc(F)c(F)c2)C[C@H]1CN1CCC(c2ccccc2)(N(C)C(C)=O)CC1.C[C@H](N)c1ccccc1
InChIInChI=1S/C26H30F2N2O3.C8H11N/c1-18(31)29(2)25(19-7-5-4-6-8-19)11-13-30(14-12-25)17-21-16-26(21,24(32)33-3)20-9-10-22(27)23(28)15-20;1-7(9)8-5-3-2-4-6-8/h4-10,15,21H,11-14,16-17H2,1-3H3;2-7H,9H2,1H3/t21-,26+;7-/m00/s1
InChIKeyHUVHGTPPNVTGKM-CWQVRNILSA-N
MW577.72 g/mol
LogP5.57
Rot. Bonds7

About cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine

cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine (PubChem CID 172731194) has the molecular formula C34H41F2N3O3 and a molecular weight of 577.72 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine
PubChem CID172731194
Molecular FormulaC34H41F2N3O3
Molecular Weight577.72 g/mol
Exact Mass577.31
IUPAC Namecis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine
SMILESCOC(=O)[C@@]1(c2ccc(F)c(F)c2)C[C@H]1CN1CCC(c2ccccc2)(N(C)C(C)=O)CC1.C[C@H](N)c1ccccc1
InChIInChI=1S/C26H30F2N2O3.C8H11N/c1-18(31)29(2)25(19-7-5-4-6-8-19)11-13-30(14-12-25)17-21-16-26(21,24(32)33-3)20-9-10-22(27)23(28)15-20;1-7(9)8-5-3-2-4-6-8/h4-10,15,21H,11-14,16-17H2,1-3H3;2-7H,9H2,1H3/t21-,26+;7-/m00/s1
InChIKeyHUVHGTPPNVTGKM-CWQVRNILSA-N
XLogP5.57
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
cis-(1S,2R)-1-(3,4-difluorophenyl)-2-[[4-phenyl-4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 68771397
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-4-phenylpiperidin-1-yl)methyl]-1-(3,4-difluorophenyl)-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 142777844
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine
CID 67421707
cis-methyl (1R,2S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
CID 46901462
methyl (1S)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxylate;oxalic acid
CID 146160203
methyl 1-phenyl-2-(piperidin-1-ylmethyl)cyclobutane-1-carboxylate
CID 70277896
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
methyl 1-(3,4-difluorophenyl)-2-methylcyclopropane-1-carboxylate
CID 116842958
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 68772424
cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-methyl-2-[[4-(2-oxopropylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 87928317

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine?
The IUPAC name of cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine (CID 172731194) is cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine.
What is the SMILES notation for cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine?
The canonical SMILES for cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine is COC(=O)[C@@]1(c2ccc(F)c(F)c2)C[C@H]1CN1CCC(c2ccccc2)(N(C)C(C)=O)CC1.C[C@H](N)c1ccccc1.
What is the InChIKey of cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine?
The InChIKey is HUVHGTPPNVTGKM-CWQVRNILSA-N. The full InChI is InChI=1S/C26H30F2N2O3.C8H11N/c1-18(31)29(2)25(19-7-5-4-6-8-19)11-13-30(14-12-25)17-21-16-26(21,24(32)33-3)20-9-10-22(27)23(28)15-20;1-7(9)8-5-3-2-4-6-8/h4-10,15,21H,11-14,16-17H2,1-3H3;2-7H,9H2,1H3/t21-,26+;7-/m00/s1.
What are the key properties of cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine?
cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine has a molecular weight of 577.72 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(3,4-difluorophenyl)cyclopropane-1-carboxylate;(1S)-1-phenylethanamine is sourced from PubChem (CID 172731194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).