N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid

C18H25ClF3N3O3 — CID 167792719

IUPACN-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC1CCC(NC(C)C(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24ClN3O.C2HF3O2/c1-3-12-4-7-14(8-5-12)19-11(2)16(21)20-15-9-6-13(17)10-18-15;3-2(4,5)1(6)7/h6,9-12,14,19H,3-5,7-8H2,1-2H3,(H,18,20,21);(H,6,7)
InChIKeyPEWSCOHNHIRFJV-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.25
Rot. Bonds5

About N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid

N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167792719) has the molecular formula C18H25ClF3N3O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID167792719
Molecular FormulaC18H25ClF3N3O3
Molecular Weight423.86 g/mol
Exact Mass423.15
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCCC1CCC(NC(C)C(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24ClN3O.C2HF3O2/c1-3-12-4-7-14(8-5-12)19-11(2)16(21)20-15-9-6-13(17)10-18-15;3-2(4,5)1(6)7/h6,9-12,14,19H,3-5,7-8H2,1-2H3,(H,18,20,21);(H,6,7)
InChIKeyPEWSCOHNHIRFJV-UHFFFAOYSA-N
XLogP4.25
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid (CID 167792719) is N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid is CCC1CCC(NC(C)C(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is PEWSCOHNHIRFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O.C2HF3O2/c1-3-12-4-7-14(8-5-12)19-11(2)16(21)20-15-9-6-13(17)10-18-15;3-2(4,5)1(6)7/h6,9-12,14,19H,3-5,7-8H2,1-2H3,(H,18,20,21);(H,6,7).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid?
N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.86 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[(4-ethylcyclohexyl)amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167792719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).