5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C34H28ClFN2O3 — CID 59275175

IUPAC5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)N[C@H]4CCC[C@H]4c4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C34H28ClFN2O3/c1-37-34(40)31-28-19-23(12-17-30(28)41-32(31)21-10-15-26(36)16-11-21)22-4-2-5-24(18-22)33(39)38-29-7-3-6-27(29)20-8-13-25(35)14-9-20/h2,4-5,8-19,27,29H,3,6-7H2,1H3,(H,37,40)(H,38,39)/t27-,29-/m0/s1
InChIKeyRHYNZAROOICHNJ-YTMVLYRLSA-N
MW567.06 g/mol
LogP7.99
Rot. Bonds6

About 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 59275175) has the molecular formula C34H28ClFN2O3 and a molecular weight of 567.06 g/mol. Its IUPAC name is 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID59275175
Molecular FormulaC34H28ClFN2O3
Molecular Weight567.06 g/mol
Exact Mass566.18
IUPAC Name5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)N[C@H]4CCC[C@H]4c4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C34H28ClFN2O3/c1-37-34(40)31-28-19-23(12-17-30(28)41-32(31)21-10-15-26(36)16-11-21)22-4-2-5-24(18-22)33(39)38-29-7-3-6-27(29)20-8-13-25(35)14-9-20/h2,4-5,8-19,27,29H,3,6-7H2,1H3,(H,37,40)(H,38,39)/t27-,29-/m0/s1
InChIKeyRHYNZAROOICHNJ-YTMVLYRLSA-N
XLogP7.99
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
2-(4-fluorophenyl)-N-methyl-5-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275235
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
2-(4-fluorophenyl)-N-methyl-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275514
2-(4-fluorophenyl)-N-methyl-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275277
2-(4-fluorophenyl)-N-methyl-5-[3-[(2-methylpyrazol-3-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275721
2-(4-fluorophenyl)-N-methyl-5-[4-(oxan-2-yloxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275605

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 59275175) is 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)N[C@H]4CCC[C@H]4c4ccc(Cl)cc4)c3)cc12.
What is the InChIKey of 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is RHYNZAROOICHNJ-YTMVLYRLSA-N. The full InChI is InChI=1S/C34H28ClFN2O3/c1-37-34(40)31-28-19-23(12-17-30(28)41-32(31)21-10-15-26(36)16-11-21)22-4-2-5-24(18-22)33(39)38-29-7-3-6-27(29)20-8-13-25(35)14-9-20/h2,4-5,8-19,27,29H,3,6-7H2,1H3,(H,37,40)(H,38,39)/t27-,29-/m0/s1.
What are the key properties of 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 567.06 g/mol, XLogP of 7.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S,2S)-2-(4-chlorophenyl)cyclopentyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59275175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).