4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide

C32H38F5N7O — CID 137376735

IUPAC4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1
InChIInChI=1S/C32H38F5N7O/c1-19(2)42-8-10-43(11-9-42)31-38-15-22(16-39-31)25-13-28(29(14-27(25)34)44-17-20(3)41(5)21(4)18-44)40-30(45)24-7-6-23(33)12-26(24)32(35,36)37/h6-7,12-16,19-21H,8-11,17-18H2,1-5H3,(H,40,45)/t20-,21+
InChIKeyRCUDLUQSPHPFBA-OYRHEFFESA-N
MW631.69 g/mol
LogP5.75
Rot. Bonds6

About 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide

4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 137376735) has the molecular formula C32H38F5N7O and a molecular weight of 631.69 g/mol. Its IUPAC name is 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID137376735
Molecular FormulaC32H38F5N7O
Molecular Weight631.69 g/mol
Exact Mass631.31
IUPAC Name4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESCC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1
InChIInChI=1S/C32H38F5N7O/c1-19(2)42-8-10-43(11-9-42)31-38-15-22(16-39-31)25-13-28(29(14-27(25)34)44-17-20(3)41(5)21(4)18-44)40-30(45)24-7-6-23(33)12-26(24)32(35,36)37/h6-7,12-16,19-21H,8-11,17-18H2,1-5H3,(H,40,45)/t20-,21+
InChIKeyRCUDLUQSPHPFBA-OYRHEFFESA-N
XLogP5.75
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 137376735) is 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is CC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1.
What is the InChIKey of 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is RCUDLUQSPHPFBA-OYRHEFFESA-N. The full InChI is InChI=1S/C32H38F5N7O/c1-19(2)42-8-10-43(11-9-42)31-38-15-22(16-39-31)25-13-28(29(14-27(25)34)44-17-20(3)41(5)21(4)18-44)40-30(45)24-7-6-23(33)12-26(24)32(35,36)37/h6-7,12-16,19-21H,8-11,17-18H2,1-5H3,(H,40,45)/t20-,21+.
What are the key properties of 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide?
4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 631.69 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-fluoro-5-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137376735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).