2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C28H23FN6O3 — CID 59275216

IUPAC2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5nn[nH]n5)CC4)ccc3C)cc12
InChIInChI=1S/C28H23FN6O3/c1-15-3-4-18(25(36)31-28(11-12-28)27-32-34-35-33-27)14-20(15)17-7-10-22-21(13-17)23(26(37)30-2)24(38-22)16-5-8-19(29)9-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)
InChIKeyJWKAFNPGROEQGQ-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.51
Rot. Bonds6

About 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59275216) has the molecular formula C28H23FN6O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
PubChem CID59275216
Molecular FormulaC28H23FN6O3
Molecular Weight510.53 g/mol
Exact Mass510.18
IUPAC Name2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5nn[nH]n5)CC4)ccc3C)cc12
InChIInChI=1S/C28H23FN6O3/c1-15-3-4-18(25(36)31-28(11-12-28)27-32-34-35-33-27)14-20(15)17-7-10-22-21(13-17)23(26(37)30-2)24(38-22)16-5-8-19(29)9-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)
InChIKeyJWKAFNPGROEQGQ-UHFFFAOYSA-N
XLogP4.51
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 59275216) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5nn[nH]n5)CC4)ccc3C)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
The InChIKey is JWKAFNPGROEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O3/c1-15-3-4-18(25(36)31-28(11-12-28)27-32-34-35-33-27)14-20(15)17-7-10-22-21(13-17)23(26(37)30-2)24(38-22)16-5-8-19(29)9-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(2H-tetrazol-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).