N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide

C29H30F2N2O3S — CID 21086609

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(-c3cccs3)oc2C)c1
InChIInChI=1S/C29H30F2N2O3S/c1-3-19-6-4-7-20(10-19)16-32-17-26(34)25(13-21-11-22(30)14-23(31)12-21)33-29(35)24-15-27(36-18(24)2)28-8-5-9-37-28/h4-12,14-15,25-26,32,34H,3,13,16-17H2,1-2H3,(H,33,35)
InChIKeyCNBBOEZWDASWSO-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.65
Rot. Bonds11

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide (PubChem CID 21086609) has the molecular formula C29H30F2N2O3S and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide
PubChem CID21086609
Molecular FormulaC29H30F2N2O3S
Molecular Weight524.63 g/mol
Exact Mass524.19
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(-c3cccs3)oc2C)c1
InChIInChI=1S/C29H30F2N2O3S/c1-3-19-6-4-7-20(10-19)16-32-17-26(34)25(13-21-11-22(30)14-23(31)12-21)33-29(35)24-15-27(36-18(24)2)28-8-5-9-37-28/h4-12,14-15,25-26,32,34H,3,13,16-17H2,1-2H3,(H,33,35)
InChIKeyCNBBOEZWDASWSO-UHFFFAOYSA-N
XLogP5.65
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 58802603
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 57462802
N-[(3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)acetamide
CID 69027283
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methoxythiophene-3-carboxamide
CID 57451631
2-acetamido-5-chloro-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]thiophene-3-carboxamide
CID 21085417
5-acetamido-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-hydroxybenzamide
CID 58802380
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1H-indole-7-carboxamide
CID 57451449
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 21086792
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 68609086

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide (CID 21086609) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(-c3cccs3)oc2C)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide?
The InChIKey is CNBBOEZWDASWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O3S/c1-3-19-6-4-7-20(10-19)16-32-17-26(34)25(13-21-11-22(30)14-23(31)12-21)33-29(35)24-15-27(36-18(24)2)28-8-5-9-37-28/h4-12,14-15,25-26,32,34H,3,13,16-17H2,1-2H3,(H,33,35).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methyl-5-thiophen-2-ylfuran-3-carboxamide is sourced from PubChem (CID 21086609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).