5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

C32H28ClF3N4O3 — CID 25207097

IUPAC5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
SMILESN#CCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)N3CCCCC3)c(Cl)c2)ccc1OC(F)(F)F
InChIInChI=1S/C32H28ClF3N4O3/c33-27-18-21(8-10-25(27)31(42)40-14-4-1-5-15-40)20-9-11-29(43-32(34,35)36)26(17-20)30(41)39-23(12-13-37)16-22-19-38-28-7-3-2-6-24(22)28/h2-3,6-11,17-19,23,38H,1,4-5,12,14-16H2,(H,39,41)
InChIKeyIXGZRMVVJCCPNT-UHFFFAOYSA-N
MW609.05 g/mol
LogP7.27
Rot. Bonds8

About 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide

5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (PubChem CID 25207097) has the molecular formula C32H28ClF3N4O3 and a molecular weight of 609.05 g/mol. Its IUPAC name is 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
PubChem CID25207097
Molecular FormulaC32H28ClF3N4O3
Molecular Weight609.05 g/mol
Exact Mass608.18
IUPAC Name5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide
SMILESN#CCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)N3CCCCC3)c(Cl)c2)ccc1OC(F)(F)F
InChIInChI=1S/C32H28ClF3N4O3/c33-27-18-21(8-10-25(27)31(42)40-14-4-1-5-15-40)20-9-11-29(43-32(34,35)36)26(17-20)30(41)39-23(12-13-37)16-22-19-38-28-7-3-2-6-24(22)28/h2-3,6-11,17-19,23,38H,1,4-5,12,14-16H2,(H,39,41)
InChIKeyIXGZRMVVJCCPNT-UHFFFAOYSA-N
XLogP7.27
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?
The IUPAC name of 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide (CID 25207097) is 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide.
What is the SMILES notation for 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?
The canonical SMILES for 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is N#CCC(Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(C(=O)N3CCCCC3)c(Cl)c2)ccc1OC(F)(F)F.
What is the InChIKey of 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?
The InChIKey is IXGZRMVVJCCPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N4O3/c33-27-18-21(8-10-25(27)31(42)40-14-4-1-5-15-40)20-9-11-29(43-32(34,35)36)26(17-20)30(41)39-23(12-13-37)16-22-19-38-28-7-3-2-6-24(22)28/h2-3,6-11,17-19,23,38H,1,4-5,12,14-16H2,(H,39,41).
What are the key properties of 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide?
5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide has a molecular weight of 609.05 g/mol, XLogP of 7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-2-(trifluoromethoxy)benzamide is sourced from PubChem (CID 25207097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).