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

C26H35F2N3O2 — CID 10411894

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCNc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C26H35F2N3O2/c1-16(32)31-24(12-18-9-19(27)13-20(28)10-18)25(33)15-30-23-7-8-29-22-6-5-17(11-21(22)23)14-26(2,3)4/h5-6,9-11,13,23-25,29-30,33H,7-8,12,14-15H2,1-4H3,(H,31,32)/t23?,24-,25+/m0/s1
InChIKeyOKFFMSPIIYCVOE-NCPLZGKYSA-N
MW459.58 g/mol
LogP4.11
Rot. Bonds8

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 10411894) has the molecular formula C26H35F2N3O2 and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID10411894
Molecular FormulaC26H35F2N3O2
Molecular Weight459.58 g/mol
Exact Mass459.27
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCNc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C26H35F2N3O2/c1-16(32)31-24(12-18-9-19(27)13-20(28)10-18)25(33)15-30-23-7-8-29-22-6-5-17(11-21(22)23)14-26(2,3)4/h5-6,9-11,13,23-25,29-30,33H,7-8,12,14-15H2,1-4H3,(H,31,32)/t23?,24-,25+/m0/s1
InChIKeyOKFFMSPIIYCVOE-NCPLZGKYSA-N
XLogP4.11
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.11
H-Bond Donors ≤ 54
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-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 10411894) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1CCNc2ccc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is OKFFMSPIIYCVOE-NCPLZGKYSA-N. The full InChI is InChI=1S/C26H35F2N3O2/c1-16(32)31-24(12-18-9-19(27)13-20(28)10-18)25(33)15-30-23-7-8-29-22-6-5-17(11-21(22)23)14-26(2,3)4/h5-6,9-11,13,23-25,29-30,33H,7-8,12,14-15H2,1-4H3,(H,31,32)/t23?,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 4 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-[[6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10411894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).