N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C26H35F3N6O — CID 123366097

IUPACN-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(CN3CCCCC3)CC2)C1
InChIInChI=1S/C26H35F3N6O/c27-26(28,29)19-6-9-23-22(12-19)25(32-17-31-23)30-13-24(36)33-20-15-35(16-20)21-7-4-18(5-8-21)14-34-10-2-1-3-11-34/h6,9,12,17-18,20-21H,1-5,7-8,10-11,13-16H2,(H,33,36)(H,30,31,32)
InChIKeyAOUAPSQXZBHJQU-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.91
Rot. Bonds7

About N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 123366097) has the molecular formula C26H35F3N6O and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID123366097
Molecular FormulaC26H35F3N6O
Molecular Weight504.60 g/mol
Exact Mass504.28
IUPAC NameN-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(CN3CCCCC3)CC2)C1
InChIInChI=1S/C26H35F3N6O/c27-26(28,29)19-6-9-23-22(12-19)25(32-17-31-23)30-13-24(36)33-20-15-35(16-20)21-7-4-18(5-8-21)14-34-10-2-1-3-11-34/h6,9,12,17-18,20-21H,1-5,7-8,10-11,13-16H2,(H,33,36)(H,30,31,32)
InChIKeyAOUAPSQXZBHJQU-UHFFFAOYSA-N
XLogP3.91
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxamide
CID 54769306
N-[1-[4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769072
N-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54771513
N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176379
N-[1-[4-(4-hydroxyhepta-1,6-dien-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54770833
N-[1-[4-hydroxy-4-(1-hydroxy-2,2-dimethylpropyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 118176353
N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769536
N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 123240699
N-[1-[4-[hydroxy(1,3-thiazol-5-yl)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 54769074
methyl N-[1-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]propyl]carbamate
CID 70642243
N-[1-[4-[(R)-cyclopropyl(hydroxy)methyl]-1-deuteriocyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
CID 88547542
1-[1-(4-hydroxycyclohexyl)azetidin-3-yl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]propan-2-one
CID 58562566

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 123366097) is N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(CN3CCCCC3)CC2)C1.
What is the InChIKey of N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is AOUAPSQXZBHJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O/c27-26(28,29)19-6-9-23-22(12-19)25(32-17-31-23)30-13-24(36)33-20-15-35(16-20)21-7-4-18(5-8-21)14-34-10-2-1-3-11-34/h6,9,12,17-18,20-21H,1-5,7-8,10-11,13-16H2,(H,33,36)(H,30,31,32).
What are the key properties of N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 504.60 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(piperidin-1-ylmethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 123366097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).