N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C24H27F5N2O4 — CID 71815031

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C24H27F5N2O4/c1-13(32)31-19(8-14-6-15(25)9-16(26)7-14)21(33)12-30-20-11-23(2,3)35-22-5-4-17(10-18(20)22)34-24(27,28)29/h4-7,9-10,19-21,30,33H,8,11-12H2,1-3H3,(H,31,32)/t19-,20-,21+/m0/s1
InChIKeySDSJRGFOKOIIEZ-PCCBWWKXSA-N
MW502.48 g/mol
LogP4.16
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 71815031) has the molecular formula C24H27F5N2O4 and a molecular weight of 502.48 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID71815031
Molecular FormulaC24H27F5N2O4
Molecular Weight502.48 g/mol
Exact Mass502.19
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C24H27F5N2O4/c1-13(32)31-19(8-14-6-15(25)9-16(26)7-14)21(33)12-30-20-11-23(2,3)35-22-5-4-17(10-18(20)22)34-24(27,28)29/h4-7,9-10,19-21,30,33H,8,11-12H2,1-3H3,(H,31,32)/t19-,20-,21+/m0/s1
InChIKeySDSJRGFOKOIIEZ-PCCBWWKXSA-N
XLogP4.16
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide
CID 71814855
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
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(1,1-dimethyl-6-propan-2-yloxy-3,4-dihydroisochromen-4-yl)amino]-3-hydroxybutan-2-yl]acetamide
CID 68538494
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
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68695266
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-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]-2-phenylacetamide
CID 11156931
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
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 154195489
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 71815031) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SDSJRGFOKOIIEZ-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H27F5N2O4/c1-13(32)31-19(8-14-6-15(25)9-16(26)7-14)21(33)12-30-20-11-23(2,3)35-22-5-4-17(10-18(20)22)34-24(27,28)29/h4-7,9-10,19-21,30,33H,8,11-12H2,1-3H3,(H,31,32)/t19-,20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 502.48 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 71815031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).