N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

C27H36ClF3N4O5 — CID 18349014

IUPACN-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35ClN4O3.C2HF3O2/c1-24(2,3)29-22(31)9-13-30(25(4,5)6)23(32)18-15-19(26)17-21(16-18)33-14-12-28-20-7-10-27-11-8-20;3-2(4,5)1(6)7/h7-8,10-11,15-17H,9,12-14H2,1-6H3,(H,27,28)(H,29,31);(H,6,7)
InChIKeyQMTXTTZIVZDCKS-UHFFFAOYSA-N
MW589.06 g/mol
LogP5.40
Rot. Bonds9

About N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid

N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18349014) has the molecular formula C27H36ClF3N4O5 and a molecular weight of 589.06 g/mol. Its IUPAC name is N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
PubChem CID18349014
Molecular FormulaC27H36ClF3N4O5
Molecular Weight589.06 g/mol
Exact Mass588.23
IUPAC NameN-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35ClN4O3.C2HF3O2/c1-24(2,3)29-22(31)9-13-30(25(4,5)6)23(32)18-15-19(26)17-21(16-18)33-14-12-28-20-7-10-27-11-8-20;3-2(4,5)1(6)7/h7-8,10-11,15-17H,9,12-14H2,1-6H3,(H,27,28)(H,29,31);(H,6,7)
InChIKeyQMTXTTZIVZDCKS-UHFFFAOYSA-N
XLogP5.40
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18349014) is N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is CC(C)(C)NC(=O)CCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QMTXTTZIVZDCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O3.C2HF3O2/c1-24(2,3)29-22(31)9-13-30(25(4,5)6)23(32)18-15-19(26)17-21(16-18)33-14-12-28-20-7-10-27-11-8-20;3-2(4,5)1(6)7/h7-8,10-11,15-17H,9,12-14H2,1-6H3,(H,27,28)(H,29,31);(H,6,7).
What are the key properties of N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid?
N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 589.06 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18349014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).