amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

C55H68ClF6N8O10- — CID 158060810

IUPACamino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCCOC(=O)N(C)Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1.COC(=O)c1cc(Oc2ncc(CN(Cl)[N-]N)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H36F3N3O6.C26H32ClF3N5O4/c1-6-40-28(39)34(5)16-19-13-23(29(30,31)32)25(33-15-19)41-21-11-12-24(22(14-21)27(37)38)35(17(2)3)26(36)20-9-7-18(4)8-10-20;1-15(2)35(24(36)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(37)38-4)39-23-21(26(28,29)30)11-17(13-32-23)14-34(27)33-31/h11-15,17-18,20H,6-10,16H2,1-5H3,(H,37,38);9-13,15-16,18H,5-8,14,31H2,1-4H3/q;-1
InChIKeyMSOAHTHFCKHEAS-UHFFFAOYSA-N
MW1150.64 g/mol
LogP13.11
Rot. Bonds18

About amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid

amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (PubChem CID 158060810) has the molecular formula C55H68ClF6N8O10- and a molecular weight of 1150.64 g/mol. Its IUPAC name is amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.

Molecular Properties

Compound Nameamino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
PubChem CID158060810
Molecular FormulaC55H68ClF6N8O10-
Molecular Weight1150.64 g/mol
Exact Mass1149.47
IUPAC Nameamino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
SMILESCCOC(=O)N(C)Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1.COC(=O)c1cc(Oc2ncc(CN(Cl)[N-]N)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C
InChIInChI=1S/C29H36F3N3O6.C26H32ClF3N5O4/c1-6-40-28(39)34(5)16-19-13-23(29(30,31)32)25(33-15-19)41-21-11-12-24(22(14-21)27(37)38)35(17(2)3)26(36)20-9-7-18(4)8-10-20;1-15(2)35(24(36)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(37)38-4)39-23-21(26(28,29)30)11-17(13-32-23)14-34(27)33-31/h11-15,17-18,20H,6-10,16H2,1-5H3,(H,37,38);9-13,15-16,18H,5-8,14,31H2,1-4H3/q;-1
InChIKeyMSOAHTHFCKHEAS-UHFFFAOYSA-N
XLogP13.11
TPSA221.36 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.64
LogP ≤ 513.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid with MolForge

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Related Compounds

2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24862978
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[3-(trifluoromethyl)-4-pyridyl]oxy]benzoic acid
CID 49772599
4-fluoro-2-[[(1S)-2-methoxy-1-methyl-ethyl]-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 58115755
4-Fluoro-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 59569091
2-[(4-Methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[[5-[(2-methylquinolin-4-yl)oxymethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 76321725
5-[[5-Acetyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24862979
2-[Isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-morpholino-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 24863050
5-[[5-Cyclopropyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863052
5-[[5-Ethyl-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863054
5-[[5-Cyano-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863141
5-[[5-Iodo-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 24863142
5-[[3-(Difluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]benzoic acid
CID 49772606

Frequently Asked Questions

What is the IUPAC name of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The IUPAC name of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid (CID 158060810) is amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid.
What is the SMILES notation for amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The canonical SMILES for amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is CCOC(=O)N(C)Cc1cnc(Oc2ccc(N(C(=O)C3CCC(C)CC3)C(C)C)c(C(=O)O)c2)c(C(F)(F)F)c1.COC(=O)c1cc(Oc2ncc(CN(Cl)[N-]N)cc2C(F)(F)F)ccc1N(C(=O)C1CCC(C)CC1)C(C)C.
What is the InChIKey of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
The InChIKey is MSOAHTHFCKHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O6.C26H32ClF3N5O4/c1-6-40-28(39)34(5)16-19-13-23(29(30,31)32)25(33-15-19)41-21-11-12-24(22(14-21)27(37)38)35(17(2)3)26(36)20-9-7-18(4)8-10-20;1-15(2)35(24(36)18-7-5-16(3)6-8-18)22-10-9-19(12-20(22)25(37)38-4)39-23-21(26(28,29)30)11-17(13-32-23)14-34(27)33-31/h11-15,17-18,20H,6-10,16H2,1-5H3,(H,37,38);9-13,15-16,18H,5-8,14,31H2,1-4H3/q;-1.
What are the key properties of amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid?
amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid has a molecular weight of 1150.64 g/mol, XLogP of 13.11, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[chloro-[[6-[3-methoxycarbonyl-4-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]phenoxy]-5-(trifluoromethyl)-3-pyridinyl]methyl]amino]azanide;5-[[5-[[ethoxycarbonyl(methyl)amino]methyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 158060810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).