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

C25H31F3N2O3 — CID 71814501

IUPACN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)F)cc21
InChIInChI=1S/C25H31F3N2O3/c1-15(31)30-22(11-17-8-18(26)12-19(27)9-17)23(32)14-29-21-6-7-33-24-5-4-16(10-20(21)24)13-25(2,3)28/h4-5,8-10,12,21-23,29,32H,6-7,11,13-14H2,1-3H3,(H,30,31)/t21-,22-,23+/m0/s1
InChIKeyLYACXQSVKXTNBQ-RJGXRXQPSA-N
MW464.53 g/mol
LogP3.78
Rot. Bonds9

About 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

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 (PubChem CID 71814501) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID71814501
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)F)cc21
InChIInChI=1S/C25H31F3N2O3/c1-15(31)30-22(11-17-8-18(26)12-19(27)9-17)23(32)14-29-21-6-7-33-24-5-4-16(10-20(21)24)13-25(2,3)28/h4-5,8-10,12,21-23,29,32H,6-7,11,13-14H2,1-3H3,(H,30,31)/t21-,22-,23+/m0/s1
InChIKeyLYACXQSVKXTNBQ-RJGXRXQPSA-N
XLogP3.78
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)F)cc21.
What is the InChIKey of 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?
The InChIKey is LYACXQSVKXTNBQ-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-15(31)30-22(11-17-8-18(26)12-19(27)9-17)23(32)14-29-21-6-7-33-24-5-4-16(10-20(21)24)13-25(2,3)28/h4-5,8-10,12,21-23,29,32H,6-7,11,13-14H2,1-3H3,(H,30,31)/t21-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.53 g/mol, XLogP of 3.78, 9 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-(2-fluoro-2-methylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 71814501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).