2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C37H37F7N4O2 — CID 86597717

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCNC[C@H]2COCc2ccccc2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H37F7N4O2/c1-23-14-28(38)10-11-30(23)31-18-33(48-13-12-45-19-29(48)22-50-21-24-8-6-5-7-9-24)46-20-32(31)47(4)34(49)35(2,3)25-15-26(36(39,40)41)17-27(16-25)37(42,43)44/h5-11,14-18,20,29,45H,12-13,19,21-22H2,1-4H3/t29-/m0/s1
InChIKeyKAHDPIFFHLHASC-LJAQVGFWSA-N
MW702.72 g/mol
LogP8.17
Rot. Bonds9

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 86597717) has the molecular formula C37H37F7N4O2 and a molecular weight of 702.72 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID86597717
Molecular FormulaC37H37F7N4O2
Molecular Weight702.72 g/mol
Exact Mass702.28
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCc1cc(F)ccc1-c1cc(N2CCNC[C@H]2COCc2ccccc2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C37H37F7N4O2/c1-23-14-28(38)10-11-30(23)31-18-33(48-13-12-45-19-29(48)22-50-21-24-8-6-5-7-9-24)46-20-32(31)47(4)34(49)35(2,3)25-15-26(36(39,40)41)17-27(16-25)37(42,43)44/h5-11,14-18,20,29,45H,12-13,19,21-22H2,1-4H3/t29-/m0/s1
InChIKeyKAHDPIFFHLHASC-LJAQVGFWSA-N
XLogP8.17
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.72
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 86597717) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(N2CCNC[C@H]2COCc2ccccc2)ncc1N(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-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is KAHDPIFFHLHASC-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H37F7N4O2/c1-23-14-28(38)10-11-30(23)31-18-33(48-13-12-45-19-29(48)22-50-21-24-8-6-5-7-9-24)46-20-32(31)47(4)34(49)35(2,3)25-15-26(36(39,40)41)17-27(16-25)37(42,43)44/h5-11,14-18,20,29,45H,12-13,19,21-22H2,1-4H3/t29-/m0/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 702.72 g/mol, XLogP of 8.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(phenylmethoxymethyl)piperazin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 86597717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).