4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide

C22H20ClF3N4O2 — CID 122435011

IUPAC4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide
SMILESCC(F)(F)c1cc(NC(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)ccc1F
InChIInChI=1S/C22H20ClF3N4O2/c1-22(25,26)16-12-15(3-4-17(16)24)27-21(32)30-8-6-29(7-9-30)20(31)19-11-13-10-14(23)2-5-18(13)28-19/h2-5,10-12,28H,6-9H2,1H3,(H,27,32)
InChIKeyKRYNRSMKADROPV-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.06
Rot. Bonds3

About 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide

4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide (PubChem CID 122435011) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide
PubChem CID122435011
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide
SMILESCC(F)(F)c1cc(NC(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)ccc1F
InChIInChI=1S/C22H20ClF3N4O2/c1-22(25,26)16-12-15(3-4-17(16)24)27-21(32)30-8-6-29(7-9-30)20(31)19-11-13-10-14(23)2-5-18(13)28-19/h2-5,10-12,28H,6-9H2,1H3,(H,27,32)
InChIKeyKRYNRSMKADROPV-UHFFFAOYSA-N
XLogP5.06
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide (CID 122435011) is 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide is CC(F)(F)c1cc(NC(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)ccc1F.
What is the InChIKey of 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide?
The InChIKey is KRYNRSMKADROPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-22(25,26)16-12-15(3-4-17(16)24)27-21(32)30-8-6-29(7-9-30)20(31)19-11-13-10-14(23)2-5-18(13)28-19/h2-5,10-12,28H,6-9H2,1H3,(H,27,32).
What are the key properties of 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide?
4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide has a molecular weight of 464.88 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1H-indole-2-carbonyl)-N-[3-(1,1-difluoroethyl)-4-fluorophenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122435011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).