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

C39H54ClF3N6O8S2 — CID 137403014

IUPAC1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)CCC(C)c2cccc(C(C)C)c2NC(=O)NS(=O)(=O)C2CCCN(CC(F)(F)F)C2=O)c1NC(=O)NS(=O)(=O)C1CCCN(C)C1=O
InChIInChI=1S/C39H54ClF3N6O8S2/c1-22(2)27-11-8-12-28(33(27)44-37(52)47-59(56,57)32-14-10-18-49(36(32)51)21-39(41,42)43)24(5)15-16-25(6)30-20-26(40)19-29(23(3)4)34(30)45-38(53)46-58(54,55)31-13-9-17-48(7)35(31)50/h8,11-12,19-20,22-25,31-32H,9-10,13-18,21H2,1-7H3,(H2,44,47,52)(H2,45,46,53)
InChIKeyCRIRRCIKYOGJIN-UHFFFAOYSA-N
MW891.48 g/mol
LogP7.35
Rot. Bonds14

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

1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea (PubChem CID 137403014) has the molecular formula C39H54ClF3N6O8S2 and a molecular weight of 891.48 g/mol. Its IUPAC name is 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea.

Molecular Properties

Compound Name1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea
PubChem CID137403014
Molecular FormulaC39H54ClF3N6O8S2
Molecular Weight891.48 g/mol
Exact Mass890.31
IUPAC Name1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea
SMILESCC(C)c1cc(Cl)cc(C(C)CCC(C)c2cccc(C(C)C)c2NC(=O)NS(=O)(=O)C2CCCN(CC(F)(F)F)C2=O)c1NC(=O)NS(=O)(=O)C1CCCN(C)C1=O
InChIInChI=1S/C39H54ClF3N6O8S2/c1-22(2)27-11-8-12-28(33(27)44-37(52)47-59(56,57)32-14-10-18-49(36(32)51)21-39(41,42)43)24(5)15-16-25(6)30-20-26(40)19-29(23(3)4)34(30)45-38(53)46-58(54,55)31-13-9-17-48(7)35(31)50/h8,11-12,19-20,22-25,31-32H,9-10,13-18,21H2,1-7H3,(H2,44,47,52)(H2,45,46,53)
InChIKeyCRIRRCIKYOGJIN-UHFFFAOYSA-N
XLogP7.35
TPSA191.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.48
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
The IUPAC name of 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea (CID 137403014) is 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea.
What is the SMILES notation for 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
The canonical SMILES for 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea is CC(C)c1cc(Cl)cc(C(C)CCC(C)c2cccc(C(C)C)c2NC(=O)NS(=O)(=O)C2CCCN(CC(F)(F)F)C2=O)c1NC(=O)NS(=O)(=O)C1CCCN(C)C1=O.
What is the InChIKey of 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
The InChIKey is CRIRRCIKYOGJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54ClF3N6O8S2/c1-22(2)27-11-8-12-28(33(27)44-37(52)47-59(56,57)32-14-10-18-49(36(32)51)21-39(41,42)43)24(5)15-16-25(6)30-20-26(40)19-29(23(3)4)34(30)45-38(53)46-58(54,55)31-13-9-17-48(7)35(31)50/h8,11-12,19-20,22-25,31-32H,9-10,13-18,21H2,1-7H3,(H2,44,47,52)(H2,45,46,53).
What are the key properties of 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea?
1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea has a molecular weight of 891.48 g/mol, XLogP of 7.35, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[5-chloro-2-[(1-methyl-2-oxopiperidin-3-yl)sulfonylcarbamoylamino]-3-propan-2-ylphenyl]hexan-2-yl]-6-propan-2-ylphenyl]-3-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]sulfonylurea is sourced from PubChem (CID 137403014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).