N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

C31H29F3N6O2 — CID 139575863

IUPACN-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccc4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C31H29F3N6O2/c1-35-30(41)23-9-5-6-10-25(23)38-26-16-29(36-17-24(26)31(32,33)34)37-20-11-12-27-28(15-20)42-19-22-18-39(13-14-40(22)27)21-7-3-2-4-8-21/h2-12,15-17,22H,13-14,18-19H2,1H3,(H,35,41)(H2,36,37,38)
InChIKeyATEFGHSODQXNTM-UHFFFAOYSA-N
MW574.61 g/mol
LogP6.03
Rot. Bonds6

About N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide

N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (PubChem CID 139575863) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
PubChem CID139575863
Molecular FormulaC31H29F3N6O2
Molecular Weight574.61 g/mol
Exact Mass574.23
IUPAC NameN-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccc4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C31H29F3N6O2/c1-35-30(41)23-9-5-6-10-25(23)38-26-16-29(36-17-24(26)31(32,33)34)37-20-11-12-27-28(15-20)42-19-22-18-39(13-14-40(22)27)21-7-3-2-4-8-21/h2-12,15-17,22H,13-14,18-19H2,1H3,(H,35,41)(H2,36,37,38)
InChIKeyATEFGHSODQXNTM-UHFFFAOYSA-N
XLogP6.03
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide (CID 139575863) is N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC2CN(c4ccccc4)CCN32)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
The InChIKey is ATEFGHSODQXNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-35-30(41)23-9-5-6-10-25(23)38-26-16-29(36-17-24(26)31(32,33)34)37-20-11-12-27-28(15-20)42-19-22-18-39(13-14-40(22)27)21-7-3-2-4-8-21/h2-12,15-17,22H,13-14,18-19H2,1H3,(H,35,41)(H2,36,37,38).
What are the key properties of N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide?
N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide has a molecular weight of 574.61 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[(3-phenyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide is sourced from PubChem (CID 139575863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).