4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide

C33H28F2N2O3 — CID 148673011

IUPAC4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C33H28F2N2O3/c1-36-33(40)23-7-4-21(5-8-23)30-3-2-12-37-32(30)25(13-20-14-26(34)18-27(35)15-20)17-29(39)16-24-9-6-22-10-11-28(38)19-31(22)24/h2-5,7-12,14-15,18-19,25,38H,6,13,16-17H2,1H3,(H,36,40)/t25-/m1/s1
InChIKeyNQBZDHOANHZRSB-RUZDIDTESA-N
MW538.59 g/mol
LogP6.41
Rot. Bonds9

About 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide

4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 148673011) has the molecular formula C33H28F2N2O3 and a molecular weight of 538.59 g/mol. Its IUPAC name is 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
PubChem CID148673011
Molecular FormulaC33H28F2N2O3
Molecular Weight538.59 g/mol
Exact Mass538.21
IUPAC Name4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C33H28F2N2O3/c1-36-33(40)23-7-4-21(5-8-23)30-3-2-12-37-32(30)25(13-20-14-26(34)18-27(35)15-20)17-29(39)16-24-9-6-22-10-11-28(38)19-31(22)24/h2-5,7-12,14-15,18-19,25,38H,6,13,16-17H2,1H3,(H,36,40)/t25-/m1/s1
InChIKeyNQBZDHOANHZRSB-RUZDIDTESA-N
XLogP6.41
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-4-{[(pyridin-3-ylmethyl)amino]methyl}benzamide
CID 25159049
N-(2-hydroxy-5-phenylphenyl)-4-({[1-(pyridin-4-yl)ethyl]amino}methyl)benzamide
CID 25218547
3'-hydroxy-N-[4-(3-pyridinyl)butyl][1,1'-biphenyl]-4-carboxamide
CID 14570085
5-(2-Fluoropyridin-3-yl)-2-(3-(6-hydroxynaphthalen-2-yl)propanamido)cyclohex-1-enecarboxylic acid
CID 24811199
5-(6-Fluoropyridin-3-yl)-2-(3-(6-hydroxynaphthalen-2-yl)propanamido)cyclohex-1-enecarboxylic acid
CID 24811550
5-(2-Fluoropyridin-3-yl)-2-(3-(4''-hydroxybiphenyl-4-yl)propanamido)cyclohex-1-enecarboxylic acid
CID 46890401
4-hydroxy-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
CID 89642036
N-[(3-hydroxyphenyl)methyl]-4-pyridin-4-ylbenzamide
CID 134475022
4-[(3-Hydroxy-4-pyridin-2-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135863111
4-[(3-Hydroxy-4-pyridin-3-yl-benzylamino)-methylene]-6-iodo-4H-isoquinoline-1,3-dione
CID 135875619
N-((1r,4r)-4-(4-hydroxyphenyl)cyclohexyl)-3-(pyridin-2-yl)propanamide
CID 44433701
2-(3-(6-Hydroxynaphthalen-2-yl)propanamido)-5-(6-(trifluoromethyl)pyridin-3-yl)cyclohex-1-enecarboxylic acid
CID 46890328

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide (CID 148673011) is 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is NQBZDHOANHZRSB-RUZDIDTESA-N. The full InChI is InChI=1S/C33H28F2N2O3/c1-36-33(40)23-7-4-21(5-8-23)30-3-2-12-37-32(30)25(13-20-14-26(34)18-27(35)15-20)17-29(39)16-24-9-6-22-10-11-28(38)19-31(22)24/h2-5,7-12,14-15,18-19,25,38H,6,13,16-17H2,1H3,(H,36,40)/t25-/m1/s1.
What are the key properties of 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide?
4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 538.59 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-1-(3,5-difluorophenyl)-5-(6-hydroxy-3H-inden-1-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 148673011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).