[1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile

C57H62ClF4N9O4 — CID 87539453

IUPAC[1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(C#N)cc2)CC1.CC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H31F2N5O2.C28H31ClF2N4O2/c1-20(2)33-13-15-35(16-14-33)27(37)22-5-8-25-23(17-22)18-26(28(38)34-11-9-29(30,31)10-12-34)36(25)24-6-3-21(19-32)4-7-24;1-19(2)32-12-14-34(15-13-32)26(36)20-6-7-24-21(16-20)17-25(35(24)23-5-3-4-22(29)18-23)27(37)33-10-8-28(30,31)9-11-33/h3-8,17-18,20H,9-16H2,1-2H3;3-7,16-19H,8-15H2,1-2H3
InChIKeyTTWWMXDKKUULOY-UHFFFAOYSA-N
MW1048.63 g/mol
LogP9.86
Rot. Bonds8

About [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile

[1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile (PubChem CID 87539453) has the molecular formula C57H62ClF4N9O4 and a molecular weight of 1048.63 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile
PubChem CID87539453
Molecular FormulaC57H62ClF4N9O4
Molecular Weight1048.63 g/mol
Exact Mass1047.45
IUPAC Name[1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(C#N)cc2)CC1.CC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H31F2N5O2.C28H31ClF2N4O2/c1-20(2)33-13-15-35(16-14-33)27(37)22-5-8-25-23(17-22)18-26(28(38)34-11-9-29(30,31)10-12-34)36(25)24-6-3-21(19-32)4-7-24;1-19(2)32-12-14-34(15-13-32)26(36)20-6-7-24-21(16-20)17-25(35(24)23-5-3-4-22(29)18-23)27(37)33-10-8-28(30,31)9-11-33/h3-8,17-18,20H,9-16H2,1-2H3;3-7,16-19H,8-15H2,1-2H3
InChIKeyTTWWMXDKKUULOY-UHFFFAOYSA-N
XLogP9.86
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.63
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile?
The IUPAC name of [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile (CID 87539453) is [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile.
What is the SMILES notation for [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile?
The canonical SMILES for [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile is CC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2ccc(C#N)cc2)CC1.CC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3-c2cccc(Cl)c2)CC1.
What is the InChIKey of [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile?
The InChIKey is TTWWMXDKKUULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O2.C28H31ClF2N4O2/c1-20(2)33-13-15-35(16-14-33)27(37)22-5-8-25-23(17-22)18-26(28(38)34-11-9-29(30,31)10-12-34)36(25)24-6-3-21(19-32)4-7-24;1-19(2)32-12-14-34(15-13-32)26(36)20-6-7-24-21(16-20)17-25(35(24)23-5-3-4-22(29)18-23)27(37)33-10-8-28(30,31)9-11-33/h3-8,17-18,20H,9-16H2,1-2H3;3-7,16-19H,8-15H2,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile?
[1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile has a molecular weight of 1048.63 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;4-[2-(4,4-difluoropiperidine-1-carbonyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 87539453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).