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

C33H36F2N4O5 — CID 145267198

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane
SMILESCC.N#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4o3)CCC(F)(F)CC2)CC1
InChIInChI=1S/C31H30F2N4O5.C2H6/c32-31(33)11-9-30(10-12-31,28(40)36-29(19-34)7-8-29)35-26(38)25-18-23-6-5-22(17-24(23)42-25)20-1-3-21(4-2-20)27(39)37-13-15-41-16-14-37;1-2/h1-6,17-18H,7-16H2,(H,35,38)(H,36,40);1-2H3
InChIKeyZRANYXAXPYXNLV-UHFFFAOYSA-N
MW606.67 g/mol
LogP5.45
Rot. Bonds6

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

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane (PubChem CID 145267198) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane
PubChem CID145267198
Molecular FormulaC33H36F2N4O5
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane
SMILESCC.N#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4o3)CCC(F)(F)CC2)CC1
InChIInChI=1S/C31H30F2N4O5.C2H6/c32-31(33)11-9-30(10-12-31,28(40)36-29(19-34)7-8-29)35-26(38)25-18-23-6-5-22(17-24(23)42-25)20-1-3-21(4-2-20)27(39)37-13-15-41-16-14-37;1-2/h1-6,17-18H,7-16H2,(H,35,38)(H,36,40);1-2H3
InChIKeyZRANYXAXPYXNLV-UHFFFAOYSA-N
XLogP5.45
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cmdc.202100576, 23b
CID 146362646
N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 46238091
5-methoxy-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 46238229
5-methyl-N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 46238232
(S)-(2-(piperidin-1-ylmethyl)pyrrolidin-1-yl)(6-(trifluoromethyl)benzofuran-2-yl)methanone
CID 44411624
4-(1-Benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 45268945
(6S)-4-(1-benzofuran-2-carbonyl)-6-benzyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 45271454
4-(1-Benzofuran-2-carbonyl)-1-[(4-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 45272336
(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600744
(R and S)-N-(4,4-difluoro-3-piperidyl)-7-[2-(2,2,2-trifluoroethoxy)phenyl] benzofuran-2-carboxamide
CID 162763846
3-methyl-N-[2-(4-morpholinyl)ethyl]-1-benzofuran-2-carboxamide
CID 832343
N-[(1-morpholin-4-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide
CID 2473891

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane (CID 145267198) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane is CC.N#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4o3)CCC(F)(F)CC2)CC1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane?
The InChIKey is ZRANYXAXPYXNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O5.C2H6/c32-31(33)11-9-30(10-12-31,28(40)36-29(19-34)7-8-29)35-26(38)25-18-23-6-5-22(17-24(23)42-25)20-1-3-21(4-2-20)27(39)37-13-15-41-16-14-37;1-2/h1-6,17-18H,7-16H2,(H,35,38)(H,36,40);1-2H3.
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane has a molecular weight of 606.67 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide;ethane is sourced from PubChem (CID 145267198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).