N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

C31H32ClN3O4 — CID 139301235

IUPACN-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
SMILESCc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(CO)Cc4ccc(C(N)=O)cc4)c3)o2)cc1
InChIInChI=1S/C31H32ClN3O4/c1-19-3-7-22(8-4-19)20(2)34-17-26-12-14-29(39-26)24-11-13-28(32)27(16-24)31(38)35-25(18-36)15-21-5-9-23(10-6-21)30(33)37/h3-14,16,20,25,34,36H,15,17-18H2,1-2H3,(H2,33,37)(H,35,38)
InChIKeyNYICSCCBNQDSLQ-UHFFFAOYSA-N
MW546.07 g/mol
LogP5.19
Rot. Bonds11

About N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide

N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (PubChem CID 139301235) has the molecular formula C31H32ClN3O4 and a molecular weight of 546.07 g/mol. Its IUPAC name is N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
PubChem CID139301235
Molecular FormulaC31H32ClN3O4
Molecular Weight546.07 g/mol
Exact Mass545.21
IUPAC NameN-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
SMILESCc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(CO)Cc4ccc(C(N)=O)cc4)c3)o2)cc1
InChIInChI=1S/C31H32ClN3O4/c1-19-3-7-22(8-4-19)20(2)34-17-26-12-14-29(39-26)24-11-13-28(32)27(16-24)31(38)35-25(18-36)15-21-5-9-23(10-6-21)30(33)37/h3-14,16,20,25,34,36H,15,17-18H2,1-2H3,(H2,33,37)(H,35,38)
InChIKeyNYICSCCBNQDSLQ-UHFFFAOYSA-N
XLogP5.19
TPSA117.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(2R)-1-(4-cyano-5-fluoro-2-methylphenyl)-3-hydroxypropan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196950
2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methanesulfonamido)propan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196889
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-[2-(methylamino)ethylamino]butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 146342077
(2R)-2-[[2-chloro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoyl]amino]-3-(4-cyanophenyl)propanoic acid
CID 139301284
2-chloro-N-[1-(4-cyanophenyl)-3-hydroxybutan-2-yl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301061
2-chloro-N-[1-(4-cyanophenyl)-2-hydroxyethyl]-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 146342073
2-chloro-N-[1-(4-cyano-3-methylphenyl)-3-hydroxypropan-2-yl]-4-methoxy-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 146306025
2-chloro-N-[(2R)-1-(4-cyanophenyl)-4-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 139300973
2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 159111765
N-[1-(4-cyanophenyl)-3-hydroxypropan-2-yl]-4-methoxy-2-methyl-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide
CID 139301057
2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129196883
2-chloro-N-[(2R)-1-(4-cyanophenyl)-3-(methylamino)propan-2-yl]-4-methoxy-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
CID 129197089

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The IUPAC name of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide (CID 139301235) is N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The canonical SMILES for N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is Cc1ccc(C(C)NCc2ccc(-c3ccc(Cl)c(C(=O)NC(CO)Cc4ccc(C(N)=O)cc4)c3)o2)cc1.
What is the InChIKey of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
The InChIKey is NYICSCCBNQDSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4/c1-19-3-7-22(8-4-19)20(2)34-17-26-12-14-29(39-26)24-11-13-28(32)27(16-24)31(38)35-25(18-36)15-21-5-9-23(10-6-21)30(33)37/h3-14,16,20,25,34,36H,15,17-18H2,1-2H3,(H2,33,37)(H,35,38).
What are the key properties of N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide?
N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide has a molecular weight of 546.07 g/mol, XLogP of 5.19, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]-2-chloro-5-[5-[[1-(4-methylphenyl)ethylamino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 139301235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).