(4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)

C78H82ClF9N12O15S3 — CID 158624037

IUPAC(4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1N.COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.CS(=O)(=O)c1cccc(CNc2cc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/2C26H27F3N4O5S.C14H12ClF3N2O2S.C12H16N2O3/c2*1-37-23-13-18(25(34)33-8-10-38-11-9-33)6-7-21(23)32-24-14-22(20(16-31-24)26(27,28)29)30-15-17-4-3-5-19(12-17)39(2,35)36;1-23(21,22)10-4-2-3-9(5-10)7-19-12-6-13(15)20-8-11(12)14(16,17)18;1-16-11-8-9(2-3-10(11)13)12(15)14-4-6-17-7-5-14/h2*3-7,12-14,16H,8-11,15H2,1-2H3,(H2,30,31,32);2-6,8H,7H2,1H3,(H,19,20);2-3,8H,4-7,13H2,1H3
InChIKeyHYJBWSBTVYYASC-UHFFFAOYSA-N
MW1730.22 g/mol
LogP13.20
Rot. Bonds22

About (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)

(4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone) (PubChem CID 158624037) has the molecular formula C78H82ClF9N12O15S3 and a molecular weight of 1730.22 g/mol. Its IUPAC name is (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone).

Molecular Properties

Compound Name(4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)
PubChem CID158624037
Molecular FormulaC78H82ClF9N12O15S3
Molecular Weight1730.22 g/mol
Exact Mass1728.47
IUPAC Name(4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1N.COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.CS(=O)(=O)c1cccc(CNc2cc(Cl)ncc2C(F)(F)F)c1
InChIInChI=1S/2C26H27F3N4O5S.C14H12ClF3N2O2S.C12H16N2O3/c2*1-37-23-13-18(25(34)33-8-10-38-11-9-33)6-7-21(23)32-24-14-22(20(16-31-24)26(27,28)29)30-15-17-4-3-5-19(12-17)39(2,35)36;1-23(21,22)10-4-2-3-9(5-10)7-19-12-6-13(15)20-8-11(12)14(16,17)18;1-16-11-8-9(2-3-10(11)13)12(15)14-4-6-17-7-5-14/h2*3-7,12-14,16H,8-11,15H2,1-2H3,(H2,30,31,32);2-6,8H,7H2,1H3,(H,19,20);2-3,8H,4-7,13H2,1H3
InChIKeyHYJBWSBTVYYASC-UHFFFAOYSA-N
XLogP13.20
TPSA343.57 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001730.22
LogP ≤ 513.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone) with MolForge

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Related Compounds

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5-difluoro-N-methylbenzamide;4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-methoxy-4-morpholin-4-ylaniline
CID 158638364
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-(4-pyrrol-1-ylphenyl)-5-(trifluoromethyl)pyridine-2,4-diamine
CID 141220617
[3-methoxy-4-[[3-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 142436032
[6-[[4-amino-5-(trifluoromethyl)-2-pyridinyl]amino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 141220618
N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 66957852
[4-[[4-ethoxy-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 118286448
2-chloro-N-pyridin-2-yl-5-(trifluoromethyl)pyridin-4-amine;2-methoxy-5-morpholin-4-ylaniline;bis(2-N-(2-methyl-5-morpholin-4-ylphenyl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine)
CID 159187874
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
2-N-(2,5-dimethoxyphenyl)-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606295
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)?
The IUPAC name of (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone) (CID 158624037) is (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone).
What is the SMILES notation for (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)?
The canonical SMILES for (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone) is COc1cc(C(=O)N2CCOCC2)ccc1N.COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.COc1cc(C(=O)N2CCOCC2)ccc1Nc1cc(NCc2cccc(S(C)(=O)=O)c2)c(C(F)(F)F)cn1.CS(=O)(=O)c1cccc(CNc2cc(Cl)ncc2C(F)(F)F)c1.
What is the InChIKey of (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)?
The InChIKey is HYJBWSBTVYYASC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H27F3N4O5S.C14H12ClF3N2O2S.C12H16N2O3/c2*1-37-23-13-18(25(34)33-8-10-38-11-9-33)6-7-21(23)32-24-14-22(20(16-31-24)26(27,28)29)30-15-17-4-3-5-19(12-17)39(2,35)36;1-23(21,22)10-4-2-3-9(5-10)7-19-12-6-13(15)20-8-11(12)14(16,17)18;1-16-11-8-9(2-3-10(11)13)12(15)14-4-6-17-7-5-14/h2*3-7,12-14,16H,8-11,15H2,1-2H3,(H2,30,31,32);2-6,8H,7H2,1H3,(H,19,20);2-3,8H,4-7,13H2,1H3.
What are the key properties of (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone)?
(4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone) has a molecular weight of 1730.22 g/mol, XLogP of 13.20, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methoxyphenyl)-morpholin-4-ylmethanone;2-chloro-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyridin-4-amine;bis([3-methoxy-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]-morpholin-4-ylmethanone) is sourced from PubChem (CID 158624037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).