N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide

C32H33F2N3O2S — CID 21086251

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(SCc3ccncc3)c2)c1
InChIInChI=1S/C32H33F2N3O2S/c1-2-22-5-3-6-24(13-22)19-36-20-31(38)30(16-25-14-27(33)18-28(34)15-25)37-32(39)26-7-4-8-29(17-26)40-21-23-9-11-35-12-10-23/h3-15,17-18,30-31,36,38H,2,16,19-21H2,1H3,(H,37,39)
InChIKeyRNXNYRWDOHIRLV-UHFFFAOYSA-N
MW561.70 g/mol
LogP5.71
Rot. Bonds13

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide (PubChem CID 21086251) has the molecular formula C32H33F2N3O2S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide
PubChem CID21086251
Molecular FormulaC32H33F2N3O2S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(SCc3ccncc3)c2)c1
InChIInChI=1S/C32H33F2N3O2S/c1-2-22-5-3-6-24(13-22)19-36-20-31(38)30(16-25-14-27(33)18-28(34)15-25)37-32(39)26-7-4-8-29(17-26)40-21-23-9-11-35-12-10-23/h3-15,17-18,30-31,36,38H,2,16,19-21H2,1H3,(H,37,39)
InChIKeyRNXNYRWDOHIRLV-UHFFFAOYSA-N
XLogP5.71
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 55.71
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]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
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]-3-(1,3-oxazol-2-yl)benzamide
CID 68610386
3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 21084890
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 68608094
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-phenylpyridine-3-carboxamide
CID 70881611

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide (CID 21086251) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(SCc3ccncc3)c2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide?
The InChIKey is RNXNYRWDOHIRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N3O2S/c1-2-22-5-3-6-24(13-22)19-36-20-31(38)30(16-25-14-27(33)18-28(34)15-25)37-32(39)26-7-4-8-29(17-26)40-21-23-9-11-35-12-10-23/h3-15,17-18,30-31,36,38H,2,16,19-21H2,1H3,(H,37,39).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide has a molecular weight of 561.70 g/mol, XLogP of 5.71, 13 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]-3-(pyridin-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 21086251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).