N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide

C20H16ClF3N4O — CID 85470198

IUPACN-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide
SMILESCC(C(=O)Nc1ncccc1Cl)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16ClF3N4O/c1-12(19(29)28-18-16(21)3-2-9-26-18)13-4-6-14(7-5-13)27-15-8-10-25-17(11-15)20(22,23)24/h2-12H,1H3,(H,25,27)(H,26,28,29)
InChIKeyUSGMLVCELYJTDK-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.63
Rot. Bonds5

About N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide

N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide (PubChem CID 85470198) has the molecular formula C20H16ClF3N4O and a molecular weight of 420.82 g/mol. Its IUPAC name is N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide
PubChem CID85470198
Molecular FormulaC20H16ClF3N4O
Molecular Weight420.82 g/mol
Exact Mass420.10
IUPAC NameN-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide
SMILESCC(C(=O)Nc1ncccc1Cl)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16ClF3N4O/c1-12(19(29)28-18-16(21)3-2-9-26-18)13-4-6-14(7-5-13)27-15-8-10-25-17(11-15)20(22,23)24/h2-12H,1H3,(H,25,27)(H,26,28,29)
InChIKeyUSGMLVCELYJTDK-UHFFFAOYSA-N
XLogP5.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide?
The IUPAC name of N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide (CID 85470198) is N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide.
What is the SMILES notation for N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide?
The canonical SMILES for N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide is CC(C(=O)Nc1ncccc1Cl)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide?
The InChIKey is USGMLVCELYJTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O/c1-12(19(29)28-18-16(21)3-2-9-26-18)13-4-6-14(7-5-13)27-15-8-10-25-17(11-15)20(22,23)24/h2-12H,1H3,(H,25,27)(H,26,28,29).
What are the key properties of N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide?
N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide has a molecular weight of 420.82 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyridinyl)-2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propanamide is sourced from PubChem (CID 85470198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).