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

C29H29F2N3O4 — CID 126674991

IUPACN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)cc1
InChIInChI=1S/C29H29F2N3O4/c1-26(2,37)21-7-5-18(6-8-21)19-3-4-20-16-23(38-22(20)15-19)24(35)33-28(11-13-29(30,31)14-12-28)25(36)34-27(17-32)9-10-27/h3-8,15-16,37H,9-14H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyCMTPJMVXPPAMOQ-UHFFFAOYSA-N
MW521.56 g/mol
LogP5.18
Rot. Bonds6

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

N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 126674991) has the molecular formula C29H29F2N3O4 and a molecular weight of 521.56 g/mol. Its IUPAC name is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID126674991
Molecular FormulaC29H29F2N3O4
Molecular Weight521.56 g/mol
Exact Mass521.21
IUPAC NameN-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide
SMILESCC(C)(O)c1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)cc1
InChIInChI=1S/C29H29F2N3O4/c1-26(2,37)21-7-5-18(6-8-21)19-3-4-20-16-23(38-22(20)15-19)24(35)33-28(11-13-29(30,31)14-12-28)25(36)34-27(17-32)9-10-27/h3-8,15-16,37H,9-14H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyCMTPJMVXPPAMOQ-UHFFFAOYSA-N
XLogP5.18
TPSA115.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide (CID 126674991) is N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide is CC(C)(O)c1ccc(-c2ccc3cc(C(=O)NC4(C(=O)NC5(C#N)CC5)CCC(F)(F)CC4)oc3c2)cc1.
What is the InChIKey of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is CMTPJMVXPPAMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O4/c1-26(2,37)21-7-5-18(6-8-21)19-3-4-20-16-23(38-22(20)15-19)24(35)33-28(11-13-29(30,31)14-12-28)25(36)34-27(17-32)9-10-27/h3-8,15-16,37H,9-14H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide?
N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 521.56 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-cyanocyclopropyl)carbamoyl]-4,4-difluorocyclohexyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126674991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).