N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide

C28H27ClF3N5O5 — CID 59548765

IUPACN-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C28H27ClF3N5O5/c1-41-22-7-6-18(13-23(22)42-2)26(39)34-16-24(38)36-8-10-37(11-9-36)25-21(14-20(29)15-33-25)35-27(40)17-4-3-5-19(12-17)28(30,31)32/h3-7,12-15H,8-11,16H2,1-2H3,(H,34,39)(H,35,40)
InChIKeySIWWZIQESKKRQM-UHFFFAOYSA-N
MW606.00 g/mol
LogP4.10
Rot. Bonds8

About N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 59548765) has the molecular formula C28H27ClF3N5O5 and a molecular weight of 606.00 g/mol. Its IUPAC name is N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID59548765
Molecular FormulaC28H27ClF3N5O5
Molecular Weight606.00 g/mol
Exact Mass605.17
IUPAC NameN-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C28H27ClF3N5O5/c1-41-22-7-6-18(13-23(22)42-2)26(39)34-16-24(38)36-8-10-37(11-9-36)25-21(14-20(29)15-33-25)35-27(40)17-4-3-5-19(12-17)28(30,31)32/h3-7,12-15H,8-11,16H2,1-2H3,(H,34,39)(H,35,40)
InChIKeySIWWZIQESKKRQM-UHFFFAOYSA-N
XLogP4.10
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.00
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide 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 N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 59548765) is N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3cccc(C(F)(F)F)c3)CC2)cc1OC.
What is the InChIKey of N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is SIWWZIQESKKRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O5/c1-41-22-7-6-18(13-23(22)42-2)26(39)34-16-24(38)36-8-10-37(11-9-36)25-21(14-20(29)15-33-25)35-27(40)17-4-3-5-19(12-17)28(30,31)32/h3-7,12-15H,8-11,16H2,1-2H3,(H,34,39)(H,35,40).
What are the key properties of N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 606.00 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-chloro-3-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 59548765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).