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

C31H37F7N4O2 — CID 11498246

IUPAC3-[(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
SMILESCc1cc(F)ccc1[C@H]1CN(C2CN(C(=O)N(C)C)C2)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F7N4O2/c1-18-11-22(32)7-8-24(18)25-17-41(23-15-42(16-23)28(44)39(4)5)10-9-26(25)40(6)27(43)29(2,3)19-12-20(30(33,34)35)14-21(13-19)31(36,37)38/h7-8,11-14,23,25-26H,9-10,15-17H2,1-6H3/t25-,26+/m1/s1
InChIKeyOFSYGUMUFLACIG-FTJBHMTQSA-N
MW630.65 g/mol
LogP6.13
Rot. Bonds5

About 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

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 (PubChem CID 11498246) has the molecular formula C31H37F7N4O2 and a molecular weight of 630.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID11498246
Molecular FormulaC31H37F7N4O2
Molecular Weight630.65 g/mol
Exact Mass630.28
IUPAC Name3-[(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
SMILESCc1cc(F)ccc1[C@H]1CN(C2CN(C(=O)N(C)C)C2)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F7N4O2/c1-18-11-22(32)7-8-24(18)25-17-41(23-15-42(16-23)28(44)39(4)5)10-9-26(25)40(6)27(43)29(2,3)19-12-20(30(33,34)35)14-21(13-19)31(36,37)38/h7-8,11-14,23,25-26H,9-10,15-17H2,1-6H3/t25-,26+/m1/s1
InChIKeyOFSYGUMUFLACIG-FTJBHMTQSA-N
XLogP6.13
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1[C@H]1CN(C2CN(C(=O)N(C)C)C2)CC[C@@H]1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is OFSYGUMUFLACIG-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H37F7N4O2/c1-18-11-22(32)7-8-24(18)25-17-41(23-15-42(16-23)28(44)39(4)5)10-9-26(25)40(6)27(43)29(2,3)19-12-20(30(33,34)35)14-21(13-19)31(36,37)38/h7-8,11-14,23,25-26H,9-10,15-17H2,1-6H3/t25-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 630.65 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11498246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).