6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide

C26H25F3N6O3 — CID 118255647

IUPAC6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)16-3-5-18(6-4-16)35-10-1-11-38-22-12-15(2-7-21(22)35)24-33-17(13-20(34-24)23(30)36)14-32-19-8-9-31-25(19)37/h2-7,12-13,19,32H,1,8-11,14H2,(H2,30,36)(H,31,37)
InChIKeyVMGHDXGVQZUPNW-UHFFFAOYSA-N
MW526.52 g/mol
LogP3.16
Rot. Bonds6

About 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide

6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide (PubChem CID 118255647) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide
PubChem CID118255647
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H25F3N6O3/c27-26(28,29)16-3-5-18(6-4-16)35-10-1-11-38-22-12-15(2-7-21(22)35)24-33-17(13-20(34-24)23(30)36)14-32-19-8-9-31-25(19)37/h2-7,12-13,19,32H,1,8-11,14H2,(H2,30,36)(H,31,37)
InChIKeyVMGHDXGVQZUPNW-UHFFFAOYSA-N
XLogP3.16
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide (CID 118255647) is 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc3c(c2)OCCCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide?
The InChIKey is VMGHDXGVQZUPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c27-26(28,29)16-3-5-18(6-4-16)35-10-1-11-38-22-12-15(2-7-21(22)35)24-33-17(13-20(34-24)23(30)36)14-32-19-8-9-31-25(19)37/h2-7,12-13,19,32H,1,8-11,14H2,(H2,30,36)(H,31,37).
What are the key properties of 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide?
6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-oxopyrrolidin-3-yl)amino]methyl]-2-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118255647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).