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

C24H28F4N2O3 — CID 71814502

IUPACN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(F)F)cc21
InChIInChI=1S/C24H28F4N2O3/c1-14(31)30-21(10-16-7-17(25)11-18(26)8-16)22(32)13-29-20-5-6-33-23-4-3-15(9-19(20)23)12-24(2,27)28/h3-4,7-9,11,20-22,29,32H,5-6,10,12-13H2,1-2H3,(H,30,31)/t20-,21-,22+/m0/s1
InChIKeyDQZQSPPSHIXESI-FDFHNCONSA-N
MW468.49 g/mol
LogP3.68
Rot. Bonds9

About 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

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 (PubChem CID 71814502) has the molecular formula C24H28F4N2O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID71814502
Molecular FormulaC24H28F4N2O3
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC NameN-[(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
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(F)F)cc21
InChIInChI=1S/C24H28F4N2O3/c1-14(31)30-21(10-16-7-17(25)11-18(26)8-16)22(32)13-29-20-5-6-33-23-4-3-15(9-19(20)23)12-24(2,27)28/h3-4,7-9,11,20-22,29,32H,5-6,10,12-13H2,1-2H3,(H,30,31)/t20-,21-,22+/m0/s1
InChIKeyDQZQSPPSHIXESI-FDFHNCONSA-N
XLogP3.68
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.68
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-(2,2-difluoropropyl)-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-(2,2-difluoropropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 71814502) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(F)F)cc21.
What is the InChIKey of 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?
The InChIKey is DQZQSPPSHIXESI-FDFHNCONSA-N. The full InChI is InChI=1S/C24H28F4N2O3/c1-14(31)30-21(10-16-7-17(25)11-18(26)8-16)22(32)13-29-20-5-6-33-23-4-3-15(9-19(20)23)12-24(2,27)28/h3-4,7-9,11,20-22,29,32H,5-6,10,12-13H2,1-2H3,(H,30,31)/t20-,21-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 468.49 g/mol, XLogP of 3.68, 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-(2,2-difluoropropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 71814502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).