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

C32H38F7N3O2 — CID 11541877

IUPAC2-[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
SMILESCc1cc(F)ccc1[C@H]1CN(C2CN(C(=O)C(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/C32H38F7N3O2/c1-18(2)28(43)42-15-24(16-42)41-10-9-27(26(17-41)25-8-7-23(33)11-19(25)3)40(6)29(44)30(4,5)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h7-8,11-14,18,24,26-27H,9-10,15-17H2,1-6H3/t26-,27+/m1/s1
InChIKeyKNDJHNCNCFATIH-SXOMAYOGSA-N
MW629.66 g/mol
LogP6.63
Rot. Bonds6

About 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

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 (PubChem CID 11541877) has the molecular formula C32H38F7N3O2 and a molecular weight of 629.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID11541877
Molecular FormulaC32H38F7N3O2
Molecular Weight629.66 g/mol
Exact Mass629.29
IUPAC Name2-[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
SMILESCc1cc(F)ccc1[C@H]1CN(C2CN(C(=O)C(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/C32H38F7N3O2/c1-18(2)28(43)42-15-24(16-42)41-10-9-27(26(17-41)25-8-7-23(33)11-19(25)3)40(6)29(44)30(4,5)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h7-8,11-14,18,24,26-27H,9-10,15-17H2,1-6H3/t26-,27+/m1/s1
InChIKeyKNDJHNCNCFATIH-SXOMAYOGSA-N
XLogP6.63
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)ccc1[C@H]1CN(C2CN(C(=O)C(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 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?
The InChIKey is KNDJHNCNCFATIH-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H38F7N3O2/c1-18(2)28(43)42-15-24(16-42)41-10-9-27(26(17-41)25-8-7-23(33)11-19(25)3)40(6)29(44)30(4,5)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h7-8,11-14,18,24,26-27H,9-10,15-17H2,1-6H3/t26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.66 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11541877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).