N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide

C32H32F2N4O6 — CID 126675113

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C32H32F2N4O6/c1-42-25-17-21(4-5-23(25)28(40)38-12-14-43-15-13-38)20-2-3-22-18-26(44-24(22)16-20)27(39)36-31(8-10-32(33,34)11-9-31)29(41)37-30(19-35)6-7-30/h2-5,16-18H,6-15H2,1H3,(H,36,39)(H,37,41)
InChIKeyFUAJGHSPQDWGFA-UHFFFAOYSA-N
MW606.63 g/mol
LogP4.43
Rot. Bonds7

About N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 126675113) has the molecular formula C32H32F2N4O6 and a molecular weight of 606.63 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID126675113
Molecular FormulaC32H32F2N4O6
Molecular Weight606.63 g/mol
Exact Mass606.23
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCOc1cc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C32H32F2N4O6/c1-42-25-17-21(4-5-23(25)28(40)38-12-14-43-15-13-38)20-2-3-22-18-26(44-24(22)16-20)27(39)36-31(8-10-32(33,34)11-9-31)29(41)37-30(19-35)6-7-30/h2-5,16-18H,6-15H2,1H3,(H,36,39)(H,37,41)
InChIKeyFUAJGHSPQDWGFA-UHFFFAOYSA-N
XLogP4.43
TPSA133.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide (CID 126675113) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide is COc1cc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)ccc1C(=O)N1CCOCC1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is FUAJGHSPQDWGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O6/c1-42-25-17-21(4-5-23(25)28(40)38-12-14-43-15-13-38)20-2-3-22-18-26(44-24(22)16-20)27(39)36-31(8-10-32(33,34)11-9-31)29(41)37-30(19-35)6-7-30/h2-5,16-18H,6-15H2,1H3,(H,36,39)(H,37,41).
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 606.63 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[3-methoxy-4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126675113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).