methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate

C30H34F7N3O3 — CID 11570836

IUPACmethyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=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/C30H34F7N3O3/c1-17-10-21(31)6-7-23(17)24-16-39(22-14-40(15-22)27(42)43-5)9-8-25(24)38(4)26(41)28(2,3)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h6-7,10-13,22,24-25H,8-9,14-16H2,1-5H3/t24-,25+/m1/s1
InChIKeyLBTWFPGJASKTES-RPBOFIJWSA-N
MW617.61 g/mol
LogP6.22
Rot. Bonds5

About methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate

methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 11570836) has the molecular formula C30H34F7N3O3 and a molecular weight of 617.61 g/mol. Its IUPAC name is methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate
PubChem CID11570836
Molecular FormulaC30H34F7N3O3
Molecular Weight617.61 g/mol
Exact Mass617.25
IUPAC Namemethyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate
SMILESCOC(=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/C30H34F7N3O3/c1-17-10-21(31)6-7-23(17)24-16-39(22-14-40(15-22)27(42)43-5)9-8-25(24)38(4)26(41)28(2,3)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h6-7,10-13,22,24-25H,8-9,14-16H2,1-5H3/t24-,25+/m1/s1
InChIKeyLBTWFPGJASKTES-RPBOFIJWSA-N
XLogP6.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

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-(3-fluoro-2-methylphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
CID 44358732
N-((3R,4S)-1-(4-acetylpiperazine-1-carbonyl)-4-(4-fluorophenyl)pyrrolidin-3-yl)-2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethylpropanamide
CID 52943089
1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]-2-methylpropan-1-one
CID 10166798
3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-N,N-dimethylazetidine-1-carboxamide
CID 11498246
3-[(3R,4R)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]-N,N-dimethylazetidine-1-carboxamide
CID 11498247
(3S,4S)-1-(1-acetylazetidin-3-yl)-3-(4-fluoro-2-methylphenyl)-4-{N-methyl-2-(3,5-bistrifluoromethylphenyl)isobutyrylamino}piperidine
CID 11505334
N-[(3S,4S)-1-(2-acetamidoacetyl)-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 11512759
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-(1-methylsulfonylazetidin-3-yl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 11512949
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluoro-2-methylphenyl)-1-[1-(2-hydroxyacetyl)azetidin-3-yl]piperidin-4-yl]-N,2-dimethylpropanamide
CID 11527370
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4S)-3-(4-fluoro-2-methylphenyl)-1-[1-(2-methylpropanoyl)azetidin-3-yl]piperidin-4-yl]-N,2-dimethylpropanamide
CID 11541877
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluoro-2-methylphenyl)-1-[1-(2-methylpropanoyl)azetidin-3-yl]piperidin-4-yl]-N,2-dimethylpropanamide
CID 11570918

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate (CID 11570836) is methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate is COC(=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 methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is LBTWFPGJASKTES-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H34F7N3O3/c1-17-10-21(31)6-7-23(17)24-16-39(22-14-40(15-22)27(42)43-5)9-8-25(24)38(4)26(41)28(2,3)18-11-19(29(32,33)34)13-20(12-18)30(35,36)37/h6-7,10-13,22,24-25H,8-9,14-16H2,1-5H3/t24-,25+/m1/s1.
What are the key properties of methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate?
methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 617.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 11570836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).