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

C27H37F3N6O2 — CID 58562736

IUPACN-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(=O)N(C)C)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C27H37F3N6O2/c1-4-22(34-26(38)35(2)3)17-5-8-20(9-6-17)36-14-19(15-36)33-25(37)12-11-24-21-13-18(27(28,29)30)7-10-23(21)31-16-32-24/h7,10,13,16-17,19-20,22H,4-6,8-9,11-12,14-15H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyLPIFVSCWVXSGBC-UHFFFAOYSA-N
MW534.63 g/mol
LogP3.99
Rot. Bonds8

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

N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (PubChem CID 58562736) has the molecular formula C27H37F3N6O2 and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
PubChem CID58562736
Molecular FormulaC27H37F3N6O2
Molecular Weight534.63 g/mol
Exact Mass534.29
IUPAC NameN-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(=O)N(C)C)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C27H37F3N6O2/c1-4-22(34-26(38)35(2)3)17-5-8-20(9-6-17)36-14-19(15-36)33-25(37)12-11-24-21-13-18(27(28,29)30)7-10-23(21)31-16-32-24/h7,10,13,16-17,19-20,22H,4-6,8-9,11-12,14-15H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyLPIFVSCWVXSGBC-UHFFFAOYSA-N
XLogP3.99
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The IUPAC name of N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (CID 58562736) is N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The canonical SMILES for N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is CCC(NC(=O)N(C)C)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The InChIKey is LPIFVSCWVXSGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N6O2/c1-4-22(34-26(38)35(2)3)17-5-8-20(9-6-17)36-14-19(15-36)33-25(37)12-11-24-21-13-18(27(28,29)30)7-10-23(21)31-16-32-24/h7,10,13,16-17,19-20,22H,4-6,8-9,11-12,14-15H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide has a molecular weight of 534.63 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[1-(dimethylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is sourced from PubChem (CID 58562736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).