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

C31H30F2N4O5 — CID 126675079

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide
SMILESN#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4o3)CCC(F)(F)CC2)CC1
InChIInChI=1S/C31H30F2N4O5/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/h1-6,17-18H,7-16H2,(H,35,38)(H,36,40)
InChIKeyLRVQTKIVBBMQOF-UHFFFAOYSA-N
MW576.60 g/mol
LogP4.42
Rot. Bonds6

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

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 126675079) has the molecular formula C31H30F2N4O5 and a molecular weight of 576.60 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID126675079
Molecular FormulaC31H30F2N4O5
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide
SMILESN#CC1(NC(=O)C2(NC(=O)c3cc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4o3)CCC(F)(F)CC2)CC1
InChIInChI=1S/C31H30F2N4O5/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/h1-6,17-18H,7-16H2,(H,35,38)(H,36,40)
InChIKeyLRVQTKIVBBMQOF-UHFFFAOYSA-N
XLogP4.42
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 4883248
N-[1-[[(2S)-5-[4-(oxan-4-ylmethyl)piperazin-1-yl]-1-phenylpentan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
CID 46238091
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
(4-Benzylpiperazin-1-yl)(3,5,6-trimethyl-1-benzofuran-2-yl)methanone
CID 1034152
(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
N-[4-(4-benzylpiperazin-1-yl)butyl]-1-benzofuran-2-carboxamide
CID 57873490
(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039
(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600744
(6S)-4-(1-benzofuran-2-carbonyl)-1-[(3-hydroxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 122600877

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?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide (CID 126675079) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide is 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?
The InChIKey is LRVQTKIVBBMQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O5/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/h1-6,17-18H,7-16H2,(H,35,38)(H,36,40).
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(morpholine-4-carbonyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 4.42, 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 is sourced from PubChem (CID 126675079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).