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

C32H36F5N7O — CID 137376839

IUPACN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C32H36F5N7O/c1-19-17-44(18-20(2)41(19)3)29-14-27(34)25(13-28(29)40-30(45)24-7-4-22(33)12-26(24)32(35,36)37)21-15-38-31(39-16-21)43-10-8-42(9-11-43)23-5-6-23/h4,7,12-16,19-20,23H,5-6,8-11,17-18H2,1-3H3,(H,40,45)/t19-,20+
InChIKeyCOTJDORAMZYNMT-BGYRXZFFSA-N
MW629.68 g/mol
LogP5.51
Rot. Bonds6

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

N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 137376839) has the molecular formula C32H36F5N7O and a molecular weight of 629.68 g/mol. Its IUPAC name is N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID137376839
Molecular FormulaC32H36F5N7O
Molecular Weight629.68 g/mol
Exact Mass629.29
IUPAC NameN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C32H36F5N7O/c1-19-17-44(18-20(2)41(19)3)29-14-27(34)25(13-28(29)40-30(45)24-7-4-22(33)12-26(24)32(35,36)37)21-15-38-31(39-16-21)43-10-8-42(9-11-43)23-5-6-23/h4,7,12-16,19-20,23H,5-6,8-11,17-18H2,1-3H3,(H,40,45)/t19-,20+
InChIKeyCOTJDORAMZYNMT-BGYRXZFFSA-N
XLogP5.51
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.68
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 137376839) is N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is COTJDORAMZYNMT-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H36F5N7O/c1-19-17-44(18-20(2)41(19)3)29-14-27(34)25(13-28(29)40-30(45)24-7-4-22(33)12-26(24)32(35,36)37)21-15-38-31(39-16-21)43-10-8-42(9-11-43)23-5-6-23/h4,7,12-16,19-20,23H,5-6,8-11,17-18H2,1-3H3,(H,40,45)/t19-,20+.
What are the key properties of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 629.68 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 137376839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).