1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate

C74H84F5N7O12 — CID 158571704

IUPAC1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate
SMILESCC(=O)c1ccccc1NC(=O)NC1CCC(Oc2ccc(F)cc2)CC1.COC(=O)c1ccccc1N=C=O.Fc1ccc(F)cc1.NC1CCC(O)CC1.NC1CCC(Oc2ccc(F)cc2)CC1.O=C(Nc1ccccc1C(=O)O)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O3.C20H21FN2O4.C12H16FNO.C9H7NO3.C6H4F2.C6H13NO/c1-14(25)19-4-2-3-5-20(19)24-21(26)23-16-8-12-18(13-9-16)27-17-10-6-15(22)7-11-17;21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-20(26)23-18-4-2-1-3-17(18)19(24)25;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-13-9(12)7-4-2-3-5-8(7)10-6-11;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5/h2-7,10-11,16,18H,8-9,12-13H2,1H3,(H2,23,24,26);1-6,9-10,14,16H,7-8,11-12H2,(H,24,25)(H2,22,23,26);1-2,5-6,10,12H,3-4,7-8,14H2;2-5H,1H3;1-4H;5-6,8H,1-4,7H2
InChIKeyHSDUSQQYODBROR-UHFFFAOYSA-N
MW1358.51 g/mol
LogP14.70
Rot. Bonds14

About 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate

1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate (PubChem CID 158571704) has the molecular formula C74H84F5N7O12 and a molecular weight of 1358.51 g/mol. Its IUPAC name is 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate.

Molecular Properties

Compound Name1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate
PubChem CID158571704
Molecular FormulaC74H84F5N7O12
Molecular Weight1358.51 g/mol
Exact Mass1357.61
IUPAC Name1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate
SMILESCC(=O)c1ccccc1NC(=O)NC1CCC(Oc2ccc(F)cc2)CC1.COC(=O)c1ccccc1N=C=O.Fc1ccc(F)cc1.NC1CCC(O)CC1.NC1CCC(Oc2ccc(F)cc2)CC1.O=C(Nc1ccccc1C(=O)O)NC1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O3.C20H21FN2O4.C12H16FNO.C9H7NO3.C6H4F2.C6H13NO/c1-14(25)19-4-2-3-5-20(19)24-21(26)23-16-8-12-18(13-9-16)27-17-10-6-15(22)7-11-17;21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-20(26)23-18-4-2-1-3-17(18)19(24)25;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-13-9(12)7-4-2-3-5-8(7)10-6-11;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5/h2-7,10-11,16,18H,8-9,12-13H2,1H3,(H2,23,24,26);1-6,9-10,14,16H,7-8,11-12H2,(H,24,25)(H2,22,23,26);1-2,5-6,10,12H,3-4,7-8,14H2;2-5H,1H3;1-4H;5-6,8H,1-4,7H2
InChIKeyHSDUSQQYODBROR-UHFFFAOYSA-N
XLogP14.70
TPSA292.32 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001358.51
LogP ≤ 514.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate?
The IUPAC name of 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate (CID 158571704) is 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate.
What is the SMILES notation for 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate?
The canonical SMILES for 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate is CC(=O)c1ccccc1NC(=O)NC1CCC(Oc2ccc(F)cc2)CC1.COC(=O)c1ccccc1N=C=O.Fc1ccc(F)cc1.NC1CCC(O)CC1.NC1CCC(Oc2ccc(F)cc2)CC1.O=C(Nc1ccccc1C(=O)O)NC1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate?
The InChIKey is HSDUSQQYODBROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.C20H21FN2O4.C12H16FNO.C9H7NO3.C6H4F2.C6H13NO/c1-14(25)19-4-2-3-5-20(19)24-21(26)23-16-8-12-18(13-9-16)27-17-10-6-15(22)7-11-17;21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-20(26)23-18-4-2-1-3-17(18)19(24)25;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-13-9(12)7-4-2-3-5-8(7)10-6-11;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5/h2-7,10-11,16,18H,8-9,12-13H2,1H3,(H2,23,24,26);1-6,9-10,14,16H,7-8,11-12H2,(H,24,25)(H2,22,23,26);1-2,5-6,10,12H,3-4,7-8,14H2;2-5H,1H3;1-4H;5-6,8H,1-4,7H2.
What are the key properties of 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate?
1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate has a molecular weight of 1358.51 g/mol, XLogP of 14.70, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate is sourced from PubChem (CID 158571704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).