2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

C30H29FN2O2S — CID 90955367

IUPAC2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCc1ccc(CCNCc2ccc3c(c2)[C@@H](NC(=O)c2ccc(-c4ccccc4)cc2F)[C@H](O)C3)s1
InChIInChI=1S/C30H29FN2O2S/c1-19-7-11-24(36-19)13-14-32-18-20-8-9-23-17-28(34)29(26(23)15-20)33-30(35)25-12-10-22(16-27(25)31)21-5-3-2-4-6-21/h2-12,15-16,28-29,32,34H,13-14,17-18H2,1H3,(H,33,35)/t28-,29-/m1/s1
InChIKeyJADFVHXIGITZFY-FQLXRVMXSA-N
MW500.64 g/mol
LogP5.58
Rot. Bonds8

About 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (PubChem CID 90955367) has the molecular formula C30H29FN2O2S and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
PubChem CID90955367
Molecular FormulaC30H29FN2O2S
Molecular Weight500.64 g/mol
Exact Mass500.19
IUPAC Name2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESCc1ccc(CCNCc2ccc3c(c2)[C@@H](NC(=O)c2ccc(-c4ccccc4)cc2F)[C@H](O)C3)s1
InChIInChI=1S/C30H29FN2O2S/c1-19-7-11-24(36-19)13-14-32-18-20-8-9-23-17-28(34)29(26(23)15-20)33-30(35)25-12-10-22(16-27(25)31)21-5-3-2-4-6-21/h2-12,15-16,28-29,32,34H,13-14,17-18H2,1H3,(H,33,35)/t28-,29-/m1/s1
InChIKeyJADFVHXIGITZFY-FQLXRVMXSA-N
XLogP5.58
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(aminomethyl)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 44216307
N-[6-[(3-ethoxypropylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 44216304
2-fluoro-N-[2-hydroxy-6-[(3-propan-2-yloxypropylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 44216305
2-fluoro-N-[2-hydroxy-6-[(piperidin-4-ylmethylamino)methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
CID 44216306
N-[6-[[3-ethoxypropyl(methyl)amino]methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-(2-fluorophenyl)benzamide
CID 44216310
N-[6-[(1-benzothiophen-2-ylmethylamino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-fluoro-4-phenylbenzamide
CID 44216312
N-[(2R*,3R*)-1'-(2,3-difluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide
CID 26274703
3-fluoro-N-[(2R*,3R*)-2-methoxy-1'-(3-thienylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide
CID 42274765
N-[(2R*,3R*)-2-methoxy-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-thiophenecarboxamide
CID 42326270
N-[(2R*,3R*)-1'-(2,6-difluorobenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide
CID 42379197
N-[(2R*,3R*)-2-methoxy-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide
CID 42448959
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The IUPAC name of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (CID 90955367) is 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The canonical SMILES for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is Cc1ccc(CCNCc2ccc3c(c2)[C@@H](NC(=O)c2ccc(-c4ccccc4)cc2F)[C@H](O)C3)s1.
What is the InChIKey of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The InChIKey is JADFVHXIGITZFY-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H29FN2O2S/c1-19-7-11-24(36-19)13-14-32-18-20-8-9-23-17-28(34)29(26(23)15-20)33-30(35)25-12-10-22(16-27(25)31)21-5-3-2-4-6-21/h2-12,15-16,28-29,32,34H,13-14,17-18H2,1H3,(H,33,35)/t28-,29-/m1/s1.
What are the key properties of 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide has a molecular weight of 500.64 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R,2R)-2-hydroxy-6-[[2-(5-methylthiophen-2-yl)ethylamino]methyl]-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 90955367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).