N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C30H33F5N6O — CID 137376767

IUPACN-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C30H33F5N6O/c1-19-18-41(13-10-39(19)3)27-16-25(32)23(20-4-7-28(36-17-20)40-11-8-38(2)9-12-40)15-26(27)37-29(42)22-6-5-21(31)14-24(22)30(33,34)35/h4-7,14-17,19H,8-13,18H2,1-3H3,(H,37,42)/t19-/m1/s1
InChIKeyGDQZJYOBXGEDSY-LJQANCHMSA-N
MW588.63 g/mol
LogP5.19
Rot. Bonds5

About N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 137376767) has the molecular formula C30H33F5N6O and a molecular weight of 588.63 g/mol. Its IUPAC name is N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID137376767
Molecular FormulaC30H33F5N6O
Molecular Weight588.63 g/mol
Exact Mass588.26
IUPAC NameN-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C30H33F5N6O/c1-19-18-41(13-10-39(19)3)27-16-25(32)23(20-4-7-28(36-17-20)40-11-8-38(2)9-12-40)15-26(27)37-29(42)22-6-5-21(31)14-24(22)30(33,34)35/h4-7,14-17,19H,8-13,18H2,1-3H3,(H,37,42)/t19-/m1/s1
InChIKeyGDQZJYOBXGEDSY-LJQANCHMSA-N
XLogP5.19
TPSA54.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide 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 N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 137376767) is N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCN(C)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is GDQZJYOBXGEDSY-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33F5N6O/c1-19-18-41(13-10-39(19)3)27-16-25(32)23(20-4-7-28(36-17-20)40-11-8-38(2)9-12-40)15-26(27)37-29(42)22-6-5-21(31)14-24(22)30(33,34)35/h4-7,14-17,19H,8-13,18H2,1-3H3,(H,37,42)/t19-/m1/s1.
What are the key properties of N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 588.63 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137376767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).