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

C26H34F2N2O3 — CID 10049905

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-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)C)cc21
InChIInChI=1S/C26H34F2N2O3/c1-16(31)30-23(12-18-9-19(27)13-20(28)10-18)24(32)15-29-22-7-8-33-25-6-5-17(11-21(22)25)14-26(2,3)4/h5-6,9-11,13,22-24,29,32H,7-8,12,14-15H2,1-4H3,(H,30,31)/t22-,23-,24+/m0/s1
InChIKeyKMIKROBPWQWAAP-KMDXXIMOSA-N
MW460.57 g/mol
LogP4.07
Rot. Bonds8

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-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-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 10049905) has the molecular formula C26H34F2N2O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-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-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID10049905
Molecular FormulaC26H34F2N2O3
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-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)C)cc21
InChIInChI=1S/C26H34F2N2O3/c1-16(31)30-23(12-18-9-19(27)13-20(28)10-18)24(32)15-29-22-7-8-33-25-6-5-17(11-21(22)25)14-26(2,3)4/h5-6,9-11,13,22-24,29,32H,7-8,12,14-15H2,1-4H3,(H,30,31)/t22-,23-,24+/m0/s1
InChIKeyKMIKROBPWQWAAP-KMDXXIMOSA-N
XLogP4.07
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.07
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-dimethylpropyl)-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-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 10049905) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-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-dimethylpropyl)-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-dimethylpropyl)-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)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KMIKROBPWQWAAP-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H34F2N2O3/c1-16(31)30-23(12-18-9-19(27)13-20(28)10-18)24(32)15-29-22-7-8-33-25-6-5-17(11-21(22)25)14-26(2,3)4/h5-6,9-11,13,22-24,29,32H,7-8,12,14-15H2,1-4H3,(H,30,31)/t22-,23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-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-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 460.57 g/mol, XLogP of 4.07, 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-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10049905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).