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

C26H35F3N6O2 — CID 58562616

IUPACN-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H35F3N6O2/c1-3-21(34-25(37)30-2)16-4-7-19(8-5-16)35-13-18(14-35)33-24(36)11-10-23-20-12-17(26(27,28)29)6-9-22(20)31-15-32-23/h6,9,12,15-16,18-19,21H,3-5,7-8,10-11,13-14H2,1-2H3,(H,33,36)(H2,30,34,37)
InChIKeyLMUJDQVKKDTXHH-UHFFFAOYSA-N
MW520.60 g/mol
LogP3.65
Rot. Bonds8

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

N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (PubChem CID 58562616) has the molecular formula C26H35F3N6O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
PubChem CID58562616
Molecular FormulaC26H35F3N6O2
Molecular Weight520.60 g/mol
Exact Mass520.28
IUPAC NameN-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide
SMILESCCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C26H35F3N6O2/c1-3-21(34-25(37)30-2)16-4-7-19(8-5-16)35-13-18(14-35)33-24(36)11-10-23-20-12-17(26(27,28)29)6-9-22(20)31-15-32-23/h6,9,12,15-16,18-19,21H,3-5,7-8,10-11,13-14H2,1-2H3,(H,33,36)(H2,30,34,37)
InChIKeyLMUJDQVKKDTXHH-UHFFFAOYSA-N
XLogP3.65
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.65
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-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The IUPAC name of N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide (CID 58562616) is N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide.
What is the SMILES notation for N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The canonical SMILES for N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is CCC(NC(=O)NC)C1CCC(N2CC(NC(=O)CCc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
The InChIKey is LMUJDQVKKDTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O2/c1-3-21(34-25(37)30-2)16-4-7-19(8-5-16)35-13-18(14-35)33-24(36)11-10-23-20-12-17(26(27,28)29)6-9-22(20)31-15-32-23/h6,9,12,15-16,18-19,21H,3-5,7-8,10-11,13-14H2,1-2H3,(H,33,36)(H2,30,34,37).
What are the key properties of N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide?
N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide has a molecular weight of 520.60 g/mol, XLogP of 3.65, 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-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide is sourced from PubChem (CID 58562616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).