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

C25H33F3N6O2 — CID 58562525

IUPACN-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(N)=O)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N6O2/c1-2-20(33-24(29)36)15-3-6-18(7-4-15)34-12-17(13-34)32-23(35)10-9-22-19-11-16(25(26,27)28)5-8-21(19)30-14-31-22/h5,8,11,14-15,17-18,20H,2-4,6-7,9-10,12-13H2,1H3,(H,32,35)(H3,29,33,36)
InChIKeyJPCMDYNWRBUUNP-UHFFFAOYSA-N
MW506.57 g/mol
LogP3.39
Rot. Bonds8

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

N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (PubChem CID 58562525) has the molecular formula C25H33F3N6O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
PubChem CID58562525
Molecular FormulaC25H33F3N6O2
Molecular Weight506.57 g/mol
Exact Mass506.26
IUPAC NameN-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(N)=O)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C25H33F3N6O2/c1-2-20(33-24(29)36)15-3-6-18(7-4-15)34-12-17(13-34)32-23(35)10-9-22-19-11-16(25(26,27)28)5-8-21(19)30-14-31-22/h5,8,11,14-15,17-18,20H,2-4,6-7,9-10,12-13H2,1H3,(H,32,35)(H3,29,33,36)
InChIKeyJPCMDYNWRBUUNP-UHFFFAOYSA-N
XLogP3.39
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The IUPAC name of N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (CID 58562525) is N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The canonical SMILES for N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is CCC(NC(N)=O)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The InChIKey is JPCMDYNWRBUUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N6O2/c1-2-20(33-24(29)36)15-3-6-18(7-4-15)34-12-17(13-34)32-23(35)10-9-22-19-11-16(25(26,27)28)5-8-21(19)30-14-31-22/h5,8,11,14-15,17-18,20H,2-4,6-7,9-10,12-13H2,1H3,(H,32,35)(H3,29,33,36).
What are the key properties of N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide has a molecular weight of 506.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is sourced from PubChem (CID 58562525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).