1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea

C40H54ClF3N6O9S2 — CID 137402939

IUPAC1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea
SMILESCC(=O)N1C(=O)CCCC1S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)CCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCCC(=O)N1CC(F)(F)F
InChIInChI=1S/C40H54ClF3N6O9S2/c1-22(2)28-11-8-12-29(36(28)45-38(54)48-61(58,59)35-16-10-14-33(53)50(35)26(7)51)24(5)17-18-25(6)31-20-27(41)19-30(23(3)4)37(31)46-39(55)47-60(56,57)34-15-9-13-32(52)49(34)21-40(42,43)44/h8,11-12,19-20,22-25,34-35H,9-10,13-18,21H2,1-7H3,(H2,45,48,54)(H2,46,47,55)
InChIKeyLYNDYJJPNQWHLB-UHFFFAOYSA-N
MW919.49 g/mol
LogP7.96
Rot. Bonds14

About 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea

1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea (PubChem CID 137402939) has the molecular formula C40H54ClF3N6O9S2 and a molecular weight of 919.49 g/mol. Its IUPAC name is 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea
PubChem CID137402939
Molecular FormulaC40H54ClF3N6O9S2
Molecular Weight919.49 g/mol
Exact Mass918.30
IUPAC Name1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea
SMILESCC(=O)N1C(=O)CCCC1S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)CCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCCC(=O)N1CC(F)(F)F
InChIInChI=1S/C40H54ClF3N6O9S2/c1-22(2)28-11-8-12-29(36(28)45-38(54)48-61(58,59)35-16-10-14-33(53)50(35)26(7)51)24(5)17-18-25(6)31-20-27(41)19-30(23(3)4)37(31)46-39(55)47-60(56,57)34-15-9-13-32(52)49(34)21-40(42,43)44/h8,11-12,19-20,22-25,34-35H,9-10,13-18,21H2,1-7H3,(H2,45,48,54)(H2,46,47,55)
InChIKeyLYNDYJJPNQWHLB-UHFFFAOYSA-N
XLogP7.96
TPSA208.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.49
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea (CID 137402939) is 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea is CC(=O)N1C(=O)CCCC1S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)CCC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)C1CCCC(=O)N1CC(F)(F)F.
What is the InChIKey of 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea?
The InChIKey is LYNDYJJPNQWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54ClF3N6O9S2/c1-22(2)28-11-8-12-29(36(28)45-38(54)48-61(58,59)35-16-10-14-33(53)50(35)26(7)51)24(5)17-18-25(6)31-20-27(41)19-30(23(3)4)37(31)46-39(55)47-60(56,57)34-15-9-13-32(52)49(34)21-40(42,43)44/h8,11-12,19-20,22-25,34-35H,9-10,13-18,21H2,1-7H3,(H2,45,48,54)(H2,46,47,55).
What are the key properties of 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea?
1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea has a molecular weight of 919.49 g/mol, XLogP of 7.96, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-6-oxopiperidin-2-yl)sulfonyl-3-[2-[5-[5-chloro-2-[[6-oxo-1-(2,2,2-trifluoroethyl)piperidin-2-yl]sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 137402939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).