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

C25H31F3N6O2 — CID 54769309

IUPACN-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C25H31F3N6O2/c26-25(27,28)17-5-8-21-20(11-17)23(31-15-30-21)29-12-22(35)32-18-13-34(14-18)19-6-3-16(4-7-19)24(36)33-9-1-2-10-33/h5,8,11,15-16,18-19H,1-4,6-7,9-10,12-14H2,(H,32,35)(H,29,30,31)
InChIKeyNUJRHPJAXPKITR-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.04
Rot. Bonds6

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

N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54769309) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54769309
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC NameN-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C25H31F3N6O2/c26-25(27,28)17-5-8-21-20(11-17)23(31-15-30-21)29-12-22(35)32-18-13-34(14-18)19-6-3-16(4-7-19)24(36)33-9-1-2-10-33/h5,8,11,15-16,18-19H,1-4,6-7,9-10,12-14H2,(H,32,35)(H,29,30,31)
InChIKeyNUJRHPJAXPKITR-UHFFFAOYSA-N
XLogP3.04
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54769309) is N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C(=O)N3CCCC3)CC2)C1.
What is the InChIKey of N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is NUJRHPJAXPKITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c26-25(27,28)17-5-8-21-20(11-17)23(31-15-30-21)29-12-22(35)32-18-13-34(14-18)19-6-3-16(4-7-19)24(36)33-9-1-2-10-33/h5,8,11,15-16,18-19H,1-4,6-7,9-10,12-14H2,(H,32,35)(H,29,30,31).
What are the key properties of N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 504.56 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(pyrrolidine-1-carbonyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54769309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).