4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide

C63H86F4N12O10 — CID 171638000

IUPAC4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide
SMILESCC(=O)Nc1c(F)cc(C(N)=O)cc1OCc1ccccc1.CCN(N)/C=C(\N)COC1CCCCC1.CN(C)C1CCC(Nc2cccc3c2cc(-c2nnc(CNc4ccc(OCCOCCOCCOCCNC=O)cc4)o2)n3CC(F)(F)F)CC1
InChIInChI=1S/C36H48F3N7O6.C16H15FN2O3.C11H23N3O/c1-45(2)28-10-6-27(7-11-28)42-31-4-3-5-32-30(31)22-33(46(32)24-36(37,38)39)35-44-43-34(52-35)23-41-26-8-12-29(13-9-26)51-21-20-50-19-18-49-17-16-48-15-14-40-25-47;1-10(20)19-15-13(17)7-12(16(18)21)8-14(15)22-9-11-5-3-2-4-6-11;1-2-14(13)8-10(12)9-15-11-6-4-3-5-7-11/h3-5,8-9,12-13,22,25,27-28,41-42H,6-7,10-11,14-21,23-24H2,1-2H3,(H,40,47);2-8H,9H2,1H3,(H2,18,21)(H,19,20);8,11H,2-7,9,12-13H2,1H3/b;;10-8-
InChIKeyTVTRBHOPIUXLNX-DFAJONINSA-N
MW1247.45 g/mol
LogP9.12
Rot. Bonds32

About 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide

4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide (PubChem CID 171638000) has the molecular formula C63H86F4N12O10 and a molecular weight of 1247.45 g/mol. Its IUPAC name is 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide.

Molecular Properties

Compound Name4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide
PubChem CID171638000
Molecular FormulaC63H86F4N12O10
Molecular Weight1247.45 g/mol
Exact Mass1246.65
IUPAC Name4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide
SMILESCC(=O)Nc1c(F)cc(C(N)=O)cc1OCc1ccccc1.CCN(N)/C=C(\N)COC1CCCCC1.CN(C)C1CCC(Nc2cccc3c2cc(-c2nnc(CNc4ccc(OCCOCCOCCOCCNC=O)cc4)o2)n3CC(F)(F)F)CC1
InChIInChI=1S/C36H48F3N7O6.C16H15FN2O3.C11H23N3O/c1-45(2)28-10-6-27(7-11-28)42-31-4-3-5-32-30(31)22-33(46(32)24-36(37,38)39)35-44-43-34(52-35)23-41-26-8-12-29(13-9-26)51-21-20-50-19-18-49-17-16-48-15-14-40-25-47;1-10(20)19-15-13(17)7-12(16(18)21)8-14(15)22-9-11-5-3-2-4-6-11;1-2-14(13)8-10(12)9-15-11-6-4-3-5-7-11/h3-5,8-9,12-13,22,25,27-28,41-42H,6-7,10-11,14-21,23-24H2,1-2H3,(H,40,47);2-8H,9H2,1H3,(H2,18,21)(H,19,20);8,11H,2-7,9,12-13H2,1H3/b;;10-8-
InChIKeyTVTRBHOPIUXLNX-DFAJONINSA-N
XLogP9.12
TPSA283.10 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.45
LogP ≤ 59.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide?
The IUPAC name of 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide (CID 171638000) is 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide.
What is the SMILES notation for 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide?
The canonical SMILES for 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide is CC(=O)Nc1c(F)cc(C(N)=O)cc1OCc1ccccc1.CCN(N)/C=C(\N)COC1CCCCC1.CN(C)C1CCC(Nc2cccc3c2cc(-c2nnc(CNc4ccc(OCCOCCOCCOCCNC=O)cc4)o2)n3CC(F)(F)F)CC1.
What is the InChIKey of 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide?
The InChIKey is TVTRBHOPIUXLNX-DFAJONINSA-N. The full InChI is InChI=1S/C36H48F3N7O6.C16H15FN2O3.C11H23N3O/c1-45(2)28-10-6-27(7-11-28)42-31-4-3-5-32-30(31)22-33(46(32)24-36(37,38)39)35-44-43-34(52-35)23-41-26-8-12-29(13-9-26)51-21-20-50-19-18-49-17-16-48-15-14-40-25-47;1-10(20)19-15-13(17)7-12(16(18)21)8-14(15)22-9-11-5-3-2-4-6-11;1-2-14(13)8-10(12)9-15-11-6-4-3-5-7-11/h3-5,8-9,12-13,22,25,27-28,41-42H,6-7,10-11,14-21,23-24H2,1-2H3,(H,40,47);2-8H,9H2,1H3,(H2,18,21)(H,19,20);8,11H,2-7,9,12-13H2,1H3/b;;10-8-.
What are the key properties of 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide?
4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide has a molecular weight of 1247.45 g/mol, XLogP of 9.12, 32 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-fluoro-5-phenylmethoxybenzamide;(Z)-1-[amino(ethyl)amino]-3-cyclohexyloxyprop-1-en-2-amine;N-[2-[2-[2-[2-[4-[[5-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-oxadiazol-2-yl]methylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide is sourced from PubChem (CID 171638000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).