6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide

C32H33ClF2N2O4 — CID 170188804

IUPAC6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
SMILESCC1(O)CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)cc4c(c3F)C(O)CC4)O2)CC1
InChIInChI=1S/C32H33ClF2N2O4/c1-31(40)11-9-19(10-12-31)37-16-32(18-5-3-2-4-6-18)15-21-24(41-32)14-22(34)28(33)26(21)27-20(30(36)39)13-17-7-8-23(38)25(17)29(27)35/h2-6,13-14,19,23,37-38,40H,7-12,15-16H2,1H3,(H2,36,39)/t19?,23?,31?,32-/m1/s1
InChIKeyAUDMOPSJLHWNSL-FHZJNGJVSA-N
MW583.08 g/mol
LogP5.48
Rot. Bonds6

About 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide

6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 170188804) has the molecular formula C32H33ClF2N2O4 and a molecular weight of 583.08 g/mol. Its IUPAC name is 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID170188804
Molecular FormulaC32H33ClF2N2O4
Molecular Weight583.08 g/mol
Exact Mass582.21
IUPAC Name6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide
SMILESCC1(O)CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)cc4c(c3F)C(O)CC4)O2)CC1
InChIInChI=1S/C32H33ClF2N2O4/c1-31(40)11-9-19(10-12-31)37-16-32(18-5-3-2-4-6-18)15-21-24(41-32)14-22(34)28(33)26(21)27-20(30(36)39)13-17-7-8-23(38)25(17)29(27)35/h2-6,13-14,19,23,37-38,40H,7-12,15-16H2,1H3,(H2,36,39)/t19?,23?,31?,32-/m1/s1
InChIKeyAUDMOPSJLHWNSL-FHZJNGJVSA-N
XLogP5.48
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.08
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide (CID 170188804) is 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide is CC1(O)CCC(NC[C@@]2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)cc4c(c3F)C(O)CC4)O2)CC1.
What is the InChIKey of 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is AUDMOPSJLHWNSL-FHZJNGJVSA-N. The full InChI is InChI=1S/C32H33ClF2N2O4/c1-31(40)11-9-19(10-12-31)37-16-32(18-5-3-2-4-6-18)15-21-24(41-32)14-22(34)28(33)26(21)27-20(30(36)39)13-17-7-8-23(38)25(17)29(27)35/h2-6,13-14,19,23,37-38,40H,7-12,15-16H2,1H3,(H2,36,39)/t19?,23?,31?,32-/m1/s1.
What are the key properties of 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide?
6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 583.08 g/mol, XLogP of 5.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 170188804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).