N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C29H30F4N4O4 — CID 137377467

IUPACN-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc4c(c3)OCCCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H30F4N4O4/c1-16-14-37(15-17(2)36(16)3)24-12-22(30)19(18-5-6-25-26(9-18)41-8-4-7-40-25)10-23(24)35-28(39)20-13-34-27(38)11-21(20)29(31,32)33/h5-6,9-13,16-17H,4,7-8,14-15H2,1-3H3,(H,34,38)(H,35,39)/t16-,17+
InChIKeyAAPWIOPMOZQGGE-CALCHBBNSA-N
MW574.58 g/mol
LogP5.14
Rot. Bonds4

About N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137377467) has the molecular formula C29H30F4N4O4 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137377467
Molecular FormulaC29H30F4N4O4
Molecular Weight574.58 g/mol
Exact Mass574.22
IUPAC NameN-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc4c(c3)OCCCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H30F4N4O4/c1-16-14-37(15-17(2)36(16)3)24-12-22(30)19(18-5-6-25-26(9-18)41-8-4-7-40-25)10-23(24)35-28(39)20-13-34-27(38)11-21(20)29(31,32)33/h5-6,9-13,16-17H,4,7-8,14-15H2,1-3H3,(H,34,38)(H,35,39)/t16-,17+
InChIKeyAAPWIOPMOZQGGE-CALCHBBNSA-N
XLogP5.14
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137377467) is N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc4c(c3)OCCCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is AAPWIOPMOZQGGE-CALCHBBNSA-N. The full InChI is InChI=1S/C29H30F4N4O4/c1-16-14-37(15-17(2)36(16)3)24-12-22(30)19(18-5-6-25-26(9-18)41-8-4-7-40-25)10-23(24)35-28(39)20-13-34-27(38)11-21(20)29(31,32)33/h5-6,9-13,16-17H,4,7-8,14-15H2,1-3H3,(H,34,38)(H,35,39)/t16-,17+.
What are the key properties of N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137377467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).