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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Related Compounds

(3S)-1-(3-chloropyridin-2-yl)-3-methyl-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 25224408
6-[(2-Chloro-4,6-difluorophenyl)amino]pyrido[4,3-c]-1,6-naphthyridin-10(9H)-one
CID 59436049
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
1,6-naphthyridin-2(1H)-one deriv. 7o
CID 5328714
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
US10251893, Cpd 51
CID 46926891
2-(4-(2-methylpyridin-4-yl)phenyl)-N-(5-phenylpyridin-2-yl)acetamide
CID 46927726
Nvp-cee321
CID 129165016
5-(4-{[(2-Chloropyridin-4-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11537683
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 36
CID 5327883
N-((6-amino-2-methylpyridin-3-yl)methyl)-2-(6-chloro-3-(2-(5-chloropyridin-2-yl)-2,2-difluoroethylamino)-2-fluorophenyl)acetamide
CID 24779756

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).