2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal

C63H68ClF9N6O13S2 — CID 158317648

IUPAC2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal
SMILESC.COCOc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCC(=O)N1CCOCC1.Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.O=C(CCl)N1CCOCC1.O=CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O5S.C11H9F3N2S.C10H9F3O.C10H12O5.C6H10ClNO2.CH4/c1-34-21-13-17(5-6-20(21)36-15-22(32)31-7-9-35-10-8-31)23(33)30-24-29-14-19(37-24)12-16-3-2-4-18(11-16)25(26,27)28;12-11(13,14)8-3-1-2-7(4-8)5-9-6-16-10(15)17-9;11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-13-6-15-8-4-3-7(10(11)12)5-9(8)14-2;7-5-6(9)8-1-3-10-4-2-8;/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,29,30,33);1-4,6H,5H2,(H2,15,16);1,3,5-7H,2,4H2;3-5H,6H2,1-2H3,(H,11,12);1-5H2;1H4
InChIKeyGOLPBDSOZQQALC-UHFFFAOYSA-N
MW1387.83 g/mol
LogP12.52
Rot. Bonds19

About 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal

2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal (PubChem CID 158317648) has the molecular formula C63H68ClF9N6O13S2 and a molecular weight of 1387.83 g/mol. Its IUPAC name is 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal
PubChem CID158317648
Molecular FormulaC63H68ClF9N6O13S2
Molecular Weight1387.83 g/mol
Exact Mass1386.38
IUPAC Name2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal
SMILESC.COCOc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCC(=O)N1CCOCC1.Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.O=C(CCl)N1CCOCC1.O=CCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N3O5S.C11H9F3N2S.C10H9F3O.C10H12O5.C6H10ClNO2.CH4/c1-34-21-13-17(5-6-20(21)36-15-22(32)31-7-9-35-10-8-31)23(33)30-24-29-14-19(37-24)12-16-3-2-4-18(11-16)25(26,27)28;12-11(13,14)8-3-1-2-7(4-8)5-9-6-16-10(15)17-9;11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-13-6-15-8-4-3-7(10(11)12)5-9(8)14-2;7-5-6(9)8-1-3-10-4-2-8;/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,29,30,33);1-4,6H,5H2,(H2,15,16);1,3,5-7H,2,4H2;3-5H,6H2,1-2H3,(H,11,12);1-5H2;1H4
InChIKeyGOLPBDSOZQQALC-UHFFFAOYSA-N
XLogP12.52
TPSA240.50 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.83
LogP ≤ 512.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal (CID 158317648) is 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal is C.COCOc1ccc(C(=O)O)cc1OC.COc1cc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)ccc1OCC(=O)N1CCOCC1.Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1.O=C(CCl)N1CCOCC1.O=CCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal?
The InChIKey is GOLPBDSOZQQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5S.C11H9F3N2S.C10H9F3O.C10H12O5.C6H10ClNO2.CH4/c1-34-21-13-17(5-6-20(21)36-15-22(32)31-7-9-35-10-8-31)23(33)30-24-29-14-19(37-24)12-16-3-2-4-18(11-16)25(26,27)28;12-11(13,14)8-3-1-2-7(4-8)5-9-6-16-10(15)17-9;11-10(12,13)9-5-1-3-8(7-9)4-2-6-14;1-13-6-15-8-4-3-7(10(11)12)5-9(8)14-2;7-5-6(9)8-1-3-10-4-2-8;/h2-6,11,13-14H,7-10,12,15H2,1H3,(H,29,30,33);1-4,6H,5H2,(H2,15,16);1,3,5-7H,2,4H2;3-5H,6H2,1-2H3,(H,11,12);1-5H2;1H4.
What are the key properties of 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal?
2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal has a molecular weight of 1387.83 g/mol, XLogP of 12.52, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-morpholin-4-ylethanone;methane;3-methoxy-4-(methoxymethoxy)benzoic acid;3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide;5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine;3-[3-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 158317648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).