(1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate

C22H22F3N5O5 — CID 177165050

IUPAC(1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate
SMILESCN1C(=O)C(NC(N)=O)Cc2cc(NC(=O)OC3(C)CC3)cc(Oc3cccc(C(F)(F)F)n3)c21
InChIInChI=1S/C22H22F3N5O5/c1-21(6-7-21)35-20(33)27-12-8-11-9-13(28-19(26)32)18(31)30(2)17(11)14(10-12)34-16-5-3-4-15(29-16)22(23,24)25/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,27,33)(H3,26,28,32)
InChIKeyXMLFHFZBPAGJSJ-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.55
Rot. Bonds5

About (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate

(1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate (PubChem CID 177165050) has the molecular formula C22H22F3N5O5 and a molecular weight of 493.44 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate.

Molecular Properties

Compound Name(1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate
PubChem CID177165050
Molecular FormulaC22H22F3N5O5
Molecular Weight493.44 g/mol
Exact Mass493.16
IUPAC Name(1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate
SMILESCN1C(=O)C(NC(N)=O)Cc2cc(NC(=O)OC3(C)CC3)cc(Oc3cccc(C(F)(F)F)n3)c21
InChIInChI=1S/C22H22F3N5O5/c1-21(6-7-21)35-20(33)27-12-8-11-9-13(28-19(26)32)18(31)30(2)17(11)14(10-12)34-16-5-3-4-15(29-16)22(23,24)25/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,27,33)(H3,26,28,32)
InChIKeyXMLFHFZBPAGJSJ-UHFFFAOYSA-N
XLogP3.55
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate?
The IUPAC name of (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate (CID 177165050) is (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate.
What is the SMILES notation for (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate?
The canonical SMILES for (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate is CN1C(=O)C(NC(N)=O)Cc2cc(NC(=O)OC3(C)CC3)cc(Oc3cccc(C(F)(F)F)n3)c21.
What is the InChIKey of (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate?
The InChIKey is XMLFHFZBPAGJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O5/c1-21(6-7-21)35-20(33)27-12-8-11-9-13(28-19(26)32)18(31)30(2)17(11)14(10-12)34-16-5-3-4-15(29-16)22(23,24)25/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,27,33)(H3,26,28,32).
What are the key properties of (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate?
(1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate has a molecular weight of 493.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) N-[3-(carbamoylamino)-1-methyl-2-oxo-8-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydroquinolin-6-yl]carbamate is sourced from PubChem (CID 177165050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).