4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H17ClF4N4O2 — CID 122435999

IUPAC4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C21H17ClF4N4O2/c22-13-1-4-17-12(9-13)10-18(28-17)19(31)29-5-7-30(8-6-29)20(32)27-14-2-3-16(23)15(11-14)21(24,25)26/h1-4,9-11,28H,5-8H2,(H,27,32)
InChIKeyQGXMFWFMCPLRKB-UHFFFAOYSA-N
MW468.84 g/mol
LogP4.97
Rot. Bonds2

About 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 122435999) has the molecular formula C21H17ClF4N4O2 and a molecular weight of 468.84 g/mol. Its IUPAC name is 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID122435999
Molecular FormulaC21H17ClF4N4O2
Molecular Weight468.84 g/mol
Exact Mass468.10
IUPAC Name4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIInChI=1S/C21H17ClF4N4O2/c22-13-1-4-17-12(9-13)10-18(28-17)19(31)29-5-7-30(8-6-29)20(32)27-14-2-3-16(23)15(11-14)21(24,25)26/h1-4,9-11,28H,5-8H2,(H,27,32)
InChIKeyQGXMFWFMCPLRKB-UHFFFAOYSA-N
XLogP4.97
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.84
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 122435999) is 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1.
What is the InChIKey of 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QGXMFWFMCPLRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O2/c22-13-1-4-17-12(9-13)10-18(28-17)19(31)29-5-7-30(8-6-29)20(32)27-14-2-3-16(23)15(11-14)21(24,25)26/h1-4,9-11,28H,5-8H2,(H,27,32).
What are the key properties of 4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-(5-chloro-1H-indole-2-carbonyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 468.84 g/mol, XLogP of 4.97, 2 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-[4-fluoro-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 122435999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).