N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C27H26F7N5O2 — CID 138541817

IUPACN-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cncc(C(F)(F)F)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H26F7N5O2/c1-14-11-39(12-15(2)38(14)4)23-8-21(28)18(16-5-17(10-35-9-16)26(29,30)31)6-22(23)36-25(41)19-13-37(3)24(40)7-20(19)27(32,33)34/h5-10,13-15H,11-12H2,1-4H3,(H,36,41)/t14-,15+
InChIKeyNZDCGPATBOYWEA-GASCZTMLSA-N
MW585.52 g/mol
LogP5.41
Rot. Bonds4

About N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138541817) has the molecular formula C27H26F7N5O2 and a molecular weight of 585.52 g/mol. Its IUPAC name is N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID138541817
Molecular FormulaC27H26F7N5O2
Molecular Weight585.52 g/mol
Exact Mass585.20
IUPAC NameN-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cncc(C(F)(F)F)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C27H26F7N5O2/c1-14-11-39(12-15(2)38(14)4)23-8-21(28)18(16-5-17(10-35-9-16)26(29,30)31)6-22(23)36-25(41)19-13-37(3)24(40)7-20(19)27(32,33)34/h5-10,13-15H,11-12H2,1-4H3,(H,36,41)/t14-,15+
InChIKeyNZDCGPATBOYWEA-GASCZTMLSA-N
XLogP5.41
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138541817) is N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cncc(C(F)(F)F)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is NZDCGPATBOYWEA-GASCZTMLSA-N. The full InChI is InChI=1S/C27H26F7N5O2/c1-14-11-39(12-15(2)38(14)4)23-8-21(28)18(16-5-17(10-35-9-16)26(29,30)31)6-22(23)36-25(41)19-13-37(3)24(40)7-20(19)27(32,33)34/h5-10,13-15H,11-12H2,1-4H3,(H,36,41)/t14-,15+.
What are the key properties of N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 585.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[5-(trifluoromethyl)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138541817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).