3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide

C25H23F6N5O2 — CID 52936414

IUPAC3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)CCN)nc1
InChIInChI=1S/C25H23F6N5O2/c26-24(27,28)15-2-5-20(35-22(37)7-9-32)17(11-15)14-1-4-19(34-13-14)18-12-16(25(29,30)31)3-6-21(18)36-23(38)8-10-33/h1-6,11-13H,7-10,32-33H2,(H,35,37)(H,36,38)
InChIKeyLXKAHNRLMQXOFC-UHFFFAOYSA-N
MW539.48 g/mol
LogP5.03
Rot. Bonds8

About 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide

3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 52936414) has the molecular formula C25H23F6N5O2 and a molecular weight of 539.48 g/mol. Its IUPAC name is 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide
PubChem CID52936414
Molecular FormulaC25H23F6N5O2
Molecular Weight539.48 g/mol
Exact Mass539.18
IUPAC Name3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide
SMILESNCCC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)CCN)nc1
InChIInChI=1S/C25H23F6N5O2/c26-24(27,28)15-2-5-20(35-22(37)7-9-32)17(11-15)14-1-4-19(34-13-14)18-12-16(25(29,30)31)3-6-21(18)36-23(38)8-10-33/h1-6,11-13H,7-10,32-33H2,(H,35,37)(H,36,38)
InChIKeyLXKAHNRLMQXOFC-UHFFFAOYSA-N
XLogP5.03
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide (CID 52936414) is 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide is NCCC(=O)Nc1ccc(C(F)(F)F)cc1-c1ccc(-c2cc(C(F)(F)F)ccc2NC(=O)CCN)nc1.
What is the InChIKey of 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is LXKAHNRLMQXOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N5O2/c26-24(27,28)15-2-5-20(35-22(37)7-9-32)17(11-15)14-1-4-19(34-13-14)18-12-16(25(29,30)31)3-6-21(18)36-23(38)8-10-33/h1-6,11-13H,7-10,32-33H2,(H,35,37)(H,36,38).
What are the key properties of 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide?
3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 539.48 g/mol, XLogP of 5.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[6-[2-(3-aminopropanoylamino)-5-(trifluoromethyl)phenyl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 52936414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).