N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide

C32H37F2N3O4 — CID 21086855

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(O)c(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C32H37F2N3O4/c1-2-21-7-6-8-22(13-21)19-35-20-30(39)28(16-23-14-25(33)18-26(34)15-23)36-31(40)24-9-10-29(38)27(17-24)32(41)37-11-4-3-5-12-37/h6-10,13-15,17-18,28,30,35,38-39H,2-5,11-12,16,19-20H2,1H3,(H,36,40)
InChIKeyQFAOZRSENFCTSD-UHFFFAOYSA-N
MW565.66 g/mol
LogP4.35
Rot. Bonds11

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide (PubChem CID 21086855) has the molecular formula C32H37F2N3O4 and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide
PubChem CID21086855
Molecular FormulaC32H37F2N3O4
Molecular Weight565.66 g/mol
Exact Mass565.28
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(O)c(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C32H37F2N3O4/c1-2-21-7-6-8-22(13-21)19-35-20-30(39)28(16-23-14-25(33)18-26(34)15-23)36-31(40)24-9-10-29(38)27(17-24)32(41)37-11-4-3-5-12-37/h6-10,13-15,17-18,28,30,35,38-39H,2-5,11-12,16,19-20H2,1H3,(H,36,40)
InChIKeyQFAOZRSENFCTSD-UHFFFAOYSA-N
XLogP4.35
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide (CID 21086855) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(O)c(C(=O)N3CCCCC3)c2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide?
The InChIKey is QFAOZRSENFCTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O4/c1-2-21-7-6-8-22(13-21)19-35-20-30(39)28(16-23-14-25(33)18-26(34)15-23)36-31(40)24-9-10-29(38)27(17-24)32(41)37-11-4-3-5-12-37/h6-10,13-15,17-18,28,30,35,38-39H,2-5,11-12,16,19-20H2,1H3,(H,36,40).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide has a molecular weight of 565.66 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 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]-4-hydroxy-3-(piperidine-1-carbonyl)benzamide is sourced from PubChem (CID 21086855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).