N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C24H34F3N5O2 — CID 69286623

IUPACN-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCCN(C(C)C)[C@@H]1CC[C@H](NC(=O)CNc2ncnc3ccc(C(F)(F)F)cc23)[C@@H](COC)C1
InChIInChI=1S/C24H34F3N5O2/c1-5-32(15(2)3)18-7-9-20(16(10-18)13-34-4)31-22(33)12-28-23-19-11-17(24(25,26)27)6-8-21(19)29-14-30-23/h6,8,11,14-16,18,20H,5,7,9-10,12-13H2,1-4H3,(H,31,33)(H,28,29,30)/t16-,18-,20+/m1/s1
InChIKeyQXMBLBUXWTUJJC-POAQFYNOSA-N
MW481.56 g/mol
LogP4.09
Rot. Bonds9

About N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 69286623) has the molecular formula C24H34F3N5O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID69286623
Molecular FormulaC24H34F3N5O2
Molecular Weight481.56 g/mol
Exact Mass481.27
IUPAC NameN-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCCN(C(C)C)[C@@H]1CC[C@H](NC(=O)CNc2ncnc3ccc(C(F)(F)F)cc23)[C@@H](COC)C1
InChIInChI=1S/C24H34F3N5O2/c1-5-32(15(2)3)18-7-9-20(16(10-18)13-34-4)31-22(33)12-28-23-19-11-17(24(25,26)27)6-8-21(19)29-14-30-23/h6,8,11,14-16,18,20H,5,7,9-10,12-13H2,1-4H3,(H,31,33)(H,28,29,30)/t16-,18-,20+/m1/s1
InChIKeyQXMBLBUXWTUJJC-POAQFYNOSA-N
XLogP4.09
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 69286623) is N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is CCN(C(C)C)[C@@H]1CC[C@H](NC(=O)CNc2ncnc3ccc(C(F)(F)F)cc23)[C@@H](COC)C1.
What is the InChIKey of N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is QXMBLBUXWTUJJC-POAQFYNOSA-N. The full InChI is InChI=1S/C24H34F3N5O2/c1-5-32(15(2)3)18-7-9-20(16(10-18)13-34-4)31-22(33)12-28-23-19-11-17(24(25,26)27)6-8-21(19)29-14-30-23/h6,8,11,14-16,18,20H,5,7,9-10,12-13H2,1-4H3,(H,31,33)(H,28,29,30)/t16-,18-,20+/m1/s1.
What are the key properties of N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 481.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4R)-4-[ethyl(propan-2-yl)amino]-2-(methoxymethyl)cyclohexyl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 69286623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).