N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide

C26H36F3N5O — CID 58562484

IUPACN-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)N(C)C
InChIInChI=1S/C26H36F3N5O/c1-4-24(33(2)3)17-5-8-20(9-6-17)34-14-19(15-34)32-25(35)12-11-23-21-13-18(26(27,28)29)7-10-22(21)30-16-31-23/h7,10,13,16-17,19-20,24H,4-6,8-9,11-12,14-15H2,1-3H3,(H,32,35)
InChIKeyDTNCCWXTFALJRH-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.28
Rot. Bonds8

About N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide

N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (PubChem CID 58562484) has the molecular formula C26H36F3N5O and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
PubChem CID58562484
Molecular FormulaC26H36F3N5O
Molecular Weight491.60 g/mol
Exact Mass491.29
IUPAC NameN-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)N(C)C
InChIInChI=1S/C26H36F3N5O/c1-4-24(33(2)3)17-5-8-20(9-6-17)34-14-19(15-34)32-25(35)12-11-23-21-13-18(26(27,28)29)7-10-22(21)30-16-31-23/h7,10,13,16-17,19-20,24H,4-6,8-9,11-12,14-15H2,1-3H3,(H,32,35)
InChIKeyDTNCCWXTFALJRH-UHFFFAOYSA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The IUPAC name of N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (CID 58562484) is N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The canonical SMILES for N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is CCC(C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1)N(C)C.
What is the InChIKey of N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The InChIKey is DTNCCWXTFALJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O/c1-4-24(33(2)3)17-5-8-20(9-6-17)34-14-19(15-34)32-25(35)12-11-23-21-13-18(26(27,28)29)7-10-22(21)30-16-31-23/h7,10,13,16-17,19-20,24H,4-6,8-9,11-12,14-15H2,1-3H3,(H,32,35).
What are the key properties of N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide has a molecular weight of 491.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(dimethylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is sourced from PubChem (CID 58562484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).