[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone

C31H39F4N3O2 — CID 69174449

IUPAC[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
SMILESCc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2ccccc2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C31H39F4N3O2/c1-21-23(13-9-14-26(21)32)28-24(29(39)22-11-5-4-6-12-22)19-37(17-8-7-16-36(2)3)20-25(28)30(40)38-18-10-15-27(38)31(33,34)35/h4-6,9,11-14,24-25,27-28H,7-8,10,15-20H2,1-3H3/t24-,25+,27-,28+/m0/s1
InChIKeyKCORLVXAUQFBON-XKXQUDOTSA-N
MW561.66 g/mol
LogP5.54
Rot. Bonds9

About [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone

[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone (PubChem CID 69174449) has the molecular formula C31H39F4N3O2 and a molecular weight of 561.66 g/mol. Its IUPAC name is [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
PubChem CID69174449
Molecular FormulaC31H39F4N3O2
Molecular Weight561.66 g/mol
Exact Mass561.30
IUPAC Name[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
SMILESCc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2ccccc2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C31H39F4N3O2/c1-21-23(13-9-14-26(21)32)28-24(29(39)22-11-5-4-6-12-22)19-37(17-8-7-16-36(2)3)20-25(28)30(40)38-18-10-15-27(38)31(33,34)35/h4-6,9,11-14,24-25,27-28H,7-8,10,15-20H2,1-3H3/t24-,25+,27-,28+/m0/s1
InChIKeyKCORLVXAUQFBON-XKXQUDOTSA-N
XLogP5.54
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone 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

[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone
CID 69173441
[(3R,4R,5S)-5-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91600781
[(3R,4R,5S)-1-(3-aminopropyl)-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91099208
N-[2-[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-[(2R)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68880643
[(3R,4R,5S)-4-(3-fluoro-2-methylphenyl)-1-[4-(propylamino)butyl]-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 91064468
[(3R,4R,5S)-1-[4-(cyclobutylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 90730472
bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69173460
[1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone
CID 69174324
[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69185705
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,4R,5S)-5-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-(6-methoxy-3-pyridinyl)methanone
CID 69173236
(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 69173276

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone (CID 69174449) is [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone is Cc1c(F)cccc1[C@@H]1[C@@H](C(=O)c2ccccc2)CN(CCCCN(C)C)C[C@H]1C(=O)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone?
The InChIKey is KCORLVXAUQFBON-XKXQUDOTSA-N. The full InChI is InChI=1S/C31H39F4N3O2/c1-21-23(13-9-14-26(21)32)28-24(29(39)22-11-5-4-6-12-22)19-37(17-8-7-16-36(2)3)20-25(28)30(40)38-18-10-15-27(38)31(33,34)35/h4-6,9,11-14,24-25,27-28H,7-8,10,15-20H2,1-3H3/t24-,25+,27-,28+/m0/s1.
What are the key properties of [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone?
[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone has a molecular weight of 561.66 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 69174449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).