N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide

C24H30F2N2O4 — CID 58909353

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(OC(C)C)cc21
InChIInChI=1S/C24H30F2N2O4/c1-14(2)32-19-4-5-24-20(12-19)21(6-7-31-24)27-13-23(30)22(28-15(3)29)10-16-8-17(25)11-18(26)9-16/h4-5,8-9,11-12,14,21-23,27,30H,6-7,10,13H2,1-3H3,(H,28,29)/t21-,22-,23+/m0/s1
InChIKeyUSVZZTXBOZNNSA-RJGXRXQPSA-N
MW448.51 g/mol
LogP3.27
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide (PubChem CID 58909353) has the molecular formula C24H30F2N2O4 and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide
PubChem CID58909353
Molecular FormulaC24H30F2N2O4
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(OC(C)C)cc21
InChIInChI=1S/C24H30F2N2O4/c1-14(2)32-19-4-5-24-20(12-19)21(6-7-31-24)27-13-23(30)22(28-15(3)29)10-16-8-17(25)11-18(26)9-16/h4-5,8-9,11-12,14,21-23,27,30H,6-7,10,13H2,1-3H3,(H,28,29)/t21-,22-,23+/m0/s1
InChIKeyUSVZZTXBOZNNSA-RJGXRXQPSA-N
XLogP3.27
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Ethoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10111225
(2-Isopropoxy-5-trifluoromethoxy-benzyl)-((2S,3S)-2-phenyl-piperidin-3-yl)-amine
CID 10272852
1-[(3R,4S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400914
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 73347547
N-[(1S,2R)-1-[(3,5-Difluorophenyl)methyl]-3-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-1-benzopyran-4-yl]amino]-2-hydroxypropyl]acetamide
CID 10049905
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 71460182
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide
CID 71726571
N-((2S,3R)-4-(1-(3-tert-butyl-5-methoxyphenyl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52948018
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 71452990
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 71460380
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 71814501
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-difluoropropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 71814502

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide (CID 58909353) is N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(OC(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is USVZZTXBOZNNSA-RJGXRXQPSA-N. The full InChI is InChI=1S/C24H30F2N2O4/c1-14(2)32-19-4-5-24-20(12-19)21(6-7-31-24)27-13-23(30)22(28-15(3)29)10-16-8-17(25)11-18(26)9-16/h4-5,8-9,11-12,14,21-23,27,30H,6-7,10,13H2,1-3H3,(H,28,29)/t21-,22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 448.51 g/mol, XLogP of 3.27, 9 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)-3-hydroxy-4-[[(4S)-6-propan-2-yloxy-3,4-dihydro-2H-chromen-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 58909353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).