1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate

C75H89Cl4F6N9O7 — CID 158736463

IUPAC1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31ClF3N3O2.C27H30Cl3N3O2.C20H28F3N3O3/c1-2-3-6-14-34-15-12-25(13-16-34)35(20-22-9-5-4-8-21(22)17-26(36)19-29)27(37)33-24-11-7-10-23(18-24)28(30,31)32;1-2-3-6-13-32-14-11-23(12-15-32)33(27(35)31-22-9-10-25(29)26(30)17-22)19-21-8-5-4-7-20(21)16-24(34)18-28;1-3-4-10-26-11-8-19(9-12-26,14-17(27)29-2)25-18(28)24-16-7-5-6-15(13-16)20(21,22)23/h1,4-5,7-11,18,25H,3,6,12-17,19-20H2,(H,33,37);1,4-5,7-10,17,23H,3,6,11-16,18-19H2,(H,31,35);5-7,13H,3-4,8-12,14H2,1-2H3,(H2,24,25,28)
InChIKeyILSYIEPLKKGIIE-UHFFFAOYSA-N
MW1484.39 g/mol
LogP16.25
Rot. Bonds27

About 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate

1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate (PubChem CID 158736463) has the molecular formula C75H89Cl4F6N9O7 and a molecular weight of 1484.39 g/mol. Its IUPAC name is 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate.

Molecular Properties

Compound Name1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
PubChem CID158736463
Molecular FormulaC75H89Cl4F6N9O7
Molecular Weight1484.39 g/mol
Exact Mass1481.55
IUPAC Name1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate
SMILESC#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31ClF3N3O2.C27H30Cl3N3O2.C20H28F3N3O3/c1-2-3-6-14-34-15-12-25(13-16-34)35(20-22-9-5-4-8-21(22)17-26(36)19-29)27(37)33-24-11-7-10-23(18-24)28(30,31)32;1-2-3-6-13-32-14-11-23(12-15-32)33(27(35)31-22-9-10-25(29)26(30)17-22)19-21-8-5-4-7-20(21)16-24(34)18-28;1-3-4-10-26-11-8-19(9-12-26,14-17(27)29-2)25-18(28)24-16-7-5-6-15(13-16)20(21,22)23/h1,4-5,7-11,18,25H,3,6,12-17,19-20H2,(H,33,37);1,4-5,7-10,17,23H,3,6,11-16,18-19H2,(H,31,35);5-7,13H,3-4,8-12,14H2,1-2H3,(H2,24,25,28)
InChIKeyILSYIEPLKKGIIE-UHFFFAOYSA-N
XLogP16.25
TPSA175.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001484.39
LogP ≤ 516.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
The IUPAC name of 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate (CID 158736463) is 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate.
What is the SMILES notation for 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
The canonical SMILES for 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate is C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1.C#CCCCN1CCC(N(Cc2ccccc2CC(=O)CCl)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.CCCCN1CCC(CC(=O)OC)(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
The InChIKey is ILSYIEPLKKGIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O2.C27H30Cl3N3O2.C20H28F3N3O3/c1-2-3-6-14-34-15-12-25(13-16-34)35(20-22-9-5-4-8-21(22)17-26(36)19-29)27(37)33-24-11-7-10-23(18-24)28(30,31)32;1-2-3-6-13-32-14-11-23(12-15-32)33(27(35)31-22-9-10-25(29)26(30)17-22)19-21-8-5-4-7-20(21)16-24(34)18-28;1-3-4-10-26-11-8-19(9-12-26,14-17(27)29-2)25-18(28)24-16-7-5-6-15(13-16)20(21,22)23/h1,4-5,7-11,18,25H,3,6,12-17,19-20H2,(H,33,37);1,4-5,7-10,17,23H,3,6,11-16,18-19H2,(H,31,35);5-7,13H,3-4,8-12,14H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate?
1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate has a molecular weight of 1484.39 g/mol, XLogP of 16.25, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-3-(3,4-dichlorophenyl)-1-(1-pent-4-ynylpiperidin-4-yl)urea;1-[[2-(3-chloro-2-oxopropyl)phenyl]methyl]-1-(1-pent-4-ynylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;methyl 2-[1-butyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]piperidin-4-yl]acetate is sourced from PubChem (CID 158736463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).