N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

C25H35F2N3O4 — CID 58375984

IUPACN-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)C1CCCCC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2
InChIInChI=1S/C25H35F2N3O4/c1-15(2)30(17-9-7-6-8-10-17)23(32)18-14-19-20(13-16(18)3)34-25(4,5)24(33)29(19)12-11-28-22(31)21(26)27/h13-15,17,21H,6-12H2,1-5H3,(H,28,31)
InChIKeyPNNPZUOFLGEZIR-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.06
Rot. Bonds7

About N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide

N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (PubChem CID 58375984) has the molecular formula C25H35F2N3O4 and a molecular weight of 479.57 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
PubChem CID58375984
Molecular FormulaC25H35F2N3O4
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC NameN-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N(C(C)C)C1CCCCC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2
InChIInChI=1S/C25H35F2N3O4/c1-15(2)30(17-9-7-6-8-10-17)23(32)18-14-19-20(13-16(18)3)34-25(4,5)24(33)29(19)12-11-28-22(31)21(26)27/h13-15,17,21H,6-12H2,1-5H3,(H,28,31)
InChIKeyPNNPZUOFLGEZIR-UHFFFAOYSA-N
XLogP4.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide (CID 58375984) is N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is Cc1cc2c(cc1C(=O)N(C(C)C)C1CCCCC1)N(CCNC(=O)C(F)F)C(=O)C(C)(C)O2.
What is the InChIKey of N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
The InChIKey is PNNPZUOFLGEZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N3O4/c1-15(2)30(17-9-7-6-8-10-17)23(32)18-14-19-20(13-16(18)3)34-25(4,5)24(33)29(19)12-11-28-22(31)21(26)27/h13-15,17,21H,6-12H2,1-5H3,(H,28,31).
What are the key properties of N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide?
N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-[(2,2-difluoroacetyl)amino]ethyl]-2,2,7-trimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 58375984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).