N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C31H33F5N6O2 — CID 145359755

IUPACN-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC=C1CN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H33F5N6O2/c1-17-13-41(14-18(2)40(17)5)28-10-26(33)24(21-11-37-30(38-12-21)42-15-19(3)44-20(4)16-42)9-27(28)39-29(43)23-7-6-22(32)8-25(23)31(34,35)36/h6-12,18-20H,1,13-16H2,2-5H3,(H,39,43)/t18-,19-,20+/m0/s1
InChIKeyDSFKOAGKHGSTOS-SLFFLAALSA-N
MW616.64 g/mol
LogP5.96
Rot. Bonds5

About N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 145359755) has the molecular formula C31H33F5N6O2 and a molecular weight of 616.64 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID145359755
Molecular FormulaC31H33F5N6O2
Molecular Weight616.64 g/mol
Exact Mass616.26
IUPAC NameN-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC=C1CN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H33F5N6O2/c1-17-13-41(14-18(2)40(17)5)28-10-26(33)24(21-11-37-30(38-12-21)42-15-19(3)44-20(4)16-42)9-27(28)39-29(43)23-7-6-22(32)8-25(23)31(34,35)36/h6-12,18-20H,1,13-16H2,2-5H3,(H,39,43)/t18-,19-,20+/m0/s1
InChIKeyDSFKOAGKHGSTOS-SLFFLAALSA-N
XLogP5.96
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 145359755) is N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C=C1CN(c2cc(F)c(-c3cnc(N4C[C@@H](C)O[C@@H](C)C4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is DSFKOAGKHGSTOS-SLFFLAALSA-N. The full InChI is InChI=1S/C31H33F5N6O2/c1-17-13-41(14-18(2)40(17)5)28-10-26(33)24(21-11-37-30(38-12-21)42-15-19(3)44-20(4)16-42)9-27(28)39-29(43)23-7-6-22(32)8-25(23)31(34,35)36/h6-12,18-20H,1,13-16H2,2-5H3,(H,39,43)/t18-,19-,20+/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 616.64 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethyl-5-methylidenepiperazin-1-yl]-5-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 145359755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).