4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)

C81H88ClF9N18O15 — CID 162133035

IUPAC4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.COc1cc(C(=O)NC[C@H](O)C(=O)N(C)C)ccc1N
InChIInChI=1S/2C27H29F3N6O5.C14H11ClF3N3O.C13H19N3O4/c2*1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-16(2)13(19)10(17)7-15-12(18)8-4-5-9(14)11(6-8)20-3/h2*5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35);2-7H,1H3,(H,19,22)(H,20,21);4-6,10,17H,7,14H2,1-3H3,(H,15,18)/t2*21-;;10-/m00.0/s1
InChIKeyZIXLJELSTPLLEU-OFVCYNNTSA-N
MW1760.14 g/mol
LogP9.58
Rot. Bonds28

About 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)

4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) (PubChem CID 162133035) has the molecular formula C81H88ClF9N18O15 and a molecular weight of 1760.14 g/mol. Its IUPAC name is 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide).

Molecular Properties

Compound Name4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
PubChem CID162133035
Molecular FormulaC81H88ClF9N18O15
Molecular Weight1760.14 g/mol
Exact Mass1758.62
IUPAC Name4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)
SMILESCNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.COc1cc(C(=O)NC[C@H](O)C(=O)N(C)C)ccc1N
InChIInChI=1S/2C27H29F3N6O5.C14H11ClF3N3O.C13H19N3O4/c2*1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-16(2)13(19)10(17)7-15-12(18)8-4-5-9(14)11(6-8)20-3/h2*5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35);2-7H,1H3,(H,19,22)(H,20,21);4-6,10,17H,7,14H2,1-3H3,(H,15,18)/t2*21-;;10-/m00.0/s1
InChIKeyZIXLJELSTPLLEU-OFVCYNNTSA-N
XLogP9.58
TPSA448.75 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.14
LogP ≤ 59.58
H-Bond Donors ≤ 515
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-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) with MolForge

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Related Compounds

5-chloro-N-(5-chloropyridin-2-yl)-3-methoxy-2-(4-(2-oxopiperidin-1-yl)benzamido)benzamide
CID 10185995
N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449312
N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 117074369
2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 117074370
N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074371
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074531
N-[2-(diethylamino)ethyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyridin-2-yl]amino]benzamide
CID 25070966
2-[[2-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-2-methoxyanilino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
CID 25070967
N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyridin-2-yl]amino]benzamide
CID 25070968
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyridin-2-yl]amino]benzamide
CID 25071287
2-Fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 58906414
N-[3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyridin-2-yl]amino]benzamide
CID 66958106

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
The IUPAC name of 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) (CID 162133035) is 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide).
What is the SMILES notation for 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
The canonical SMILES for 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) is CNC(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.CNC(=O)c1ccccc1Nc1cc(Nc2ccc(C(=O)NC[C@H](O)C(=O)N(C)C)cc2OC)ncc1C(F)(F)F.COc1cc(C(=O)NC[C@H](O)C(=O)N(C)C)ccc1N.
What is the InChIKey of 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
The InChIKey is ZIXLJELSTPLLEU-OFVCYNNTSA-N. The full InChI is InChI=1S/2C27H29F3N6O5.C14H11ClF3N3O.C13H19N3O4/c2*1-31-25(39)16-7-5-6-8-18(16)34-20-12-23(32-13-17(20)27(28,29)30)35-19-10-9-15(11-22(19)41-4)24(38)33-14-21(37)26(40)36(2)3;1-19-13(22)8-4-2-3-5-10(8)21-11-6-12(15)20-7-9(11)14(16,17)18;1-16(2)13(19)10(17)7-15-12(18)8-4-5-9(14)11(6-8)20-3/h2*5-13,21,37H,14H2,1-4H3,(H,31,39)(H,33,38)(H2,32,34,35);2-7H,1H3,(H,19,22)(H,20,21);4-6,10,17H,7,14H2,1-3H3,(H,15,18)/t2*21-;;10-/m00.0/s1.
What are the key properties of 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide)?
4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) has a molecular weight of 1760.14 g/mol, XLogP of 9.58, 28 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxybenzamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[(2S)-3-(dimethylamino)-2-hydroxy-3-oxopropyl]-3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide) is sourced from PubChem (CID 162133035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).