N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C28H35F6N5O2 — CID 118176379

IUPACN-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCC(C(O)C(F)(F)F)CC3)CC2)C1
InChIInChI=1S/C28H35F6N5O2/c29-27(30,31)19-7-10-23-22(11-19)26(37-15-36-23)35-12-24(40)38-20-13-39(14-20)21-8-5-17(6-9-21)16-1-3-18(4-2-16)25(41)28(32,33)34/h7,10-11,15-18,20-21,25,41H,1-6,8-9,12-14H2,(H,38,40)(H,35,36,37)
InChIKeyXEVMHKGVKQYYDZ-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.15
Rot. Bonds7

About N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 118176379) has the molecular formula C28H35F6N5O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID118176379
Molecular FormulaC28H35F6N5O2
Molecular Weight587.61 g/mol
Exact Mass587.27
IUPAC NameN-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCC(C(O)C(F)(F)F)CC3)CC2)C1
InChIInChI=1S/C28H35F6N5O2/c29-27(30,31)19-7-10-23-22(11-19)26(37-15-36-23)35-12-24(40)38-20-13-39(14-20)21-8-5-17(6-9-21)16-1-3-18(4-2-16)25(41)28(32,33)34/h7,10-11,15-18,20-21,25,41H,1-6,8-9,12-14H2,(H,38,40)(H,35,36,37)
InChIKeyXEVMHKGVKQYYDZ-UHFFFAOYSA-N
XLogP5.15
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of 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) is N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCC(C(O)C(F)(F)F)CC3)CC2)C1.
What is the InChIKey of N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is XEVMHKGVKQYYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F6N5O2/c29-27(30,31)19-7-10-23-22(11-19)26(37-15-36-23)35-12-24(40)38-20-13-39(14-20)21-8-5-17(6-9-21)16-1-3-18(4-2-16)25(41)28(32,33)34/h7,10-11,15-18,20-21,25,41H,1-6,8-9,12-14H2,(H,38,40)(H,35,36,37).
What are the key properties of N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 587.61 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 118176379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).