N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C23H28F2N2O3 — CID 10319857

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCO2
InChIInChI=1S/C23H28F2N2O3/c1-3-15-4-5-23-19(10-15)20(6-7-30-23)26-13-22(29)21(27-14(2)28)11-16-8-17(24)12-18(25)9-16/h4-5,8-10,12,20-22,26,29H,3,6-7,11,13H2,1-2H3,(H,27,28)/t20-,21-,22+/m0/s1
InChIKeyXHXJXNDFQVVQIW-FDFHNCONSA-N
MW418.48 g/mol
LogP3.05
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 10319857) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID10319857
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCO2
InChIInChI=1S/C23H28F2N2O3/c1-3-15-4-5-23-19(10-15)20(6-7-30-23)26-13-22(29)21(27-14(2)28)11-16-8-17(24)12-18(25)9-16/h4-5,8-10,12,20-22,26,29H,3,6-7,11,13H2,1-2H3,(H,27,28)/t20-,21-,22+/m0/s1
InChIKeyXHXJXNDFQVVQIW-FDFHNCONSA-N
XLogP3.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-sulfanylbutan-2-yl]acetamide
CID 87644224
N-[(3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 59129130
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(6-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-3-hydroxybutan-2-yl]-N'-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-iodo-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]butanediamide
CID 87848968
N-[(2S,3R)-4-[[(4S)-6-(3,3-difluoro-2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 71814504
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)amino]butan-2-yl]acetamide
CID 68667937
methyl (2R)-3-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 150555067
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(3S,4S)-6-ethyl-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58909297
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68536170
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 69471488
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-sulfanylbutan-2-yl]acetamide
CID 87645634
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-ethylspiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695071

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 10319857) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCO2.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is XHXJXNDFQVVQIW-FDFHNCONSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-3-15-4-5-23-19(10-15)20(6-7-30-23)26-13-22(29)21(27-14(2)28)11-16-8-17(24)12-18(25)9-16/h4-5,8-10,12,20-22,26,29H,3,6-7,11,13H2,1-2H3,(H,27,28)/t20-,21-,22+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-ethyl-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10319857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).