3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide

C21H23ClF3N5O2 — CID 171067988

IUPAC3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cccc2[nH]ncc12
InChIInChI=1S/C21H23ClF3N5O2/c22-16-11-14(5-6-19(16)32-21(23,24)25)12-26-10-7-20(31)28-9-2-8-27-17-3-1-4-18-15(17)13-29-30-18/h1,3-6,11,13,26-27H,2,7-10,12H2,(H,28,31)(H,29,30)
InChIKeyKNTMVDHVKLFOKY-UHFFFAOYSA-N
MW469.90 g/mol
LogP4.21
Rot. Bonds11

About 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide

3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide (PubChem CID 171067988) has the molecular formula C21H23ClF3N5O2 and a molecular weight of 469.90 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide
PubChem CID171067988
Molecular FormulaC21H23ClF3N5O2
Molecular Weight469.90 g/mol
Exact Mass469.15
IUPAC Name3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide
SMILESO=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cccc2[nH]ncc12
InChIInChI=1S/C21H23ClF3N5O2/c22-16-11-14(5-6-19(16)32-21(23,24)25)12-26-10-7-20(31)28-9-2-8-27-17-3-1-4-18-15(17)13-29-30-18/h1,3-6,11,13,26-27H,2,7-10,12H2,(H,28,31)(H,29,30)
InChIKeyKNTMVDHVKLFOKY-UHFFFAOYSA-N
XLogP4.21
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide (CID 171067988) is 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide is O=C(CCNCc1ccc(OC(F)(F)F)c(Cl)c1)NCCCNc1cccc2[nH]ncc12.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide?
The InChIKey is KNTMVDHVKLFOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O2/c22-16-11-14(5-6-19(16)32-21(23,24)25)12-26-10-7-20(31)28-9-2-8-27-17-3-1-4-18-15(17)13-29-30-18/h1,3-6,11,13,26-27H,2,7-10,12H2,(H,28,31)(H,29,30).
What are the key properties of 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide?
3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide has a molecular weight of 469.90 g/mol, XLogP of 4.21, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]-N-[3-(1H-indazol-4-ylamino)propyl]propanamide is sourced from PubChem (CID 171067988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).