N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C30H34F7N3O2 — CID 11505334

IUPACN-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(=O)N1CC(N2CC[C@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C1
InChIInChI=1S/C30H34F7N3O2/c1-17-10-22(31)6-7-24(17)25-16-39(23-14-40(15-23)18(2)41)9-8-26(25)38(5)27(42)28(3,4)19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h6-7,10-13,23,25-26H,8-9,14-16H2,1-5H3/t25-,26+/m1/s1
InChIKeyXUEHATAUUDXODJ-FTJBHMTQSA-N
MW601.61 g/mol
LogP6.00
Rot. Bonds5

About N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 11505334) has the molecular formula C30H34F7N3O2 and a molecular weight of 601.61 g/mol. Its IUPAC name is N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
PubChem CID11505334
Molecular FormulaC30H34F7N3O2
Molecular Weight601.61 g/mol
Exact Mass601.25
IUPAC NameN-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCC(=O)N1CC(N2CC[C@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C1
InChIInChI=1S/C30H34F7N3O2/c1-17-10-22(31)6-7-24(17)25-16-39(23-14-40(15-23)18(2)41)9-8-26(25)38(5)27(42)28(3,4)19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h6-7,10-13,23,25-26H,8-9,14-16H2,1-5H3/t25-,26+/m1/s1
InChIKeyXUEHATAUUDXODJ-FTJBHMTQSA-N
XLogP6.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[amino(oxo)acetyl]-N-{(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 25027805
(3S,4S)-1-[amino(oxo)acetyl]-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
CID 57402221
2-(3,5-bis(trifluoromethyl)phenyl)-N-((3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl)-N,2-dimethylpropanamide
CID 52946919
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
CID 44358428
2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[3-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
CID 44358442
2-(3,5-Bis-trifluoromethyl-phenyl)-N-[2-(4-cyclohexyl-piperazin-1-yl)-2-phenyl-ethyl]-N-methyl-acetamide
CID 44358495
2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[2-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,3,4-trifluorophenyl)ethyl]acetamide
CID 44358720
2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[2-phenyl-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358727
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluoro-2-methylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
CID 44358732
1-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 44389719
N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2-(2-methylphenyl)acetamide
CID 23723726
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3-fluoro-2-methylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358719

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 11505334) is N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CC(=O)N1CC(N2CC[C@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)C1.
What is the InChIKey of N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The InChIKey is XUEHATAUUDXODJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H34F7N3O2/c1-17-10-22(31)6-7-24(17)25-16-39(23-14-40(15-23)18(2)41)9-8-26(25)38(5)27(42)28(3,4)19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h6-7,10-13,23,25-26H,8-9,14-16H2,1-5H3/t25-,26+/m1/s1.
What are the key properties of N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 601.61 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11505334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).