N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide

C26H23ClF3N5O3 — CID 91039001

IUPACN-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2c(C#N)ccnc2C(F)(F)F)c1)c1ccccc1OCCC(=O)NCCN
InChIInChI=1S/C26H23ClF3N5O3/c1-35(20-4-2-3-5-21(20)38-13-9-22(36)33-12-10-31)25(37)16-6-7-19(27)18(14-16)23-17(15-32)8-11-34-24(23)26(28,29)30/h2-8,11,14H,9-10,12-13,31H2,1H3,(H,33,36)
InChIKeyQUPHZBXBRYUYBV-UHFFFAOYSA-N
MW545.95 g/mol
LogP4.41
Rot. Bonds9

About N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide

N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (PubChem CID 91039001) has the molecular formula C26H23ClF3N5O3 and a molecular weight of 545.95 g/mol. Its IUPAC name is N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
PubChem CID91039001
Molecular FormulaC26H23ClF3N5O3
Molecular Weight545.95 g/mol
Exact Mass545.14
IUPAC NameN-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)c(-c2c(C#N)ccnc2C(F)(F)F)c1)c1ccccc1OCCC(=O)NCCN
InChIInChI=1S/C26H23ClF3N5O3/c1-35(20-4-2-3-5-21(20)38-13-9-22(36)33-12-10-31)25(37)16-6-7-19(27)18(14-16)23-17(15-32)8-11-34-24(23)26(28,29)30/h2-8,11,14H,9-10,12-13,31H2,1H3,(H,33,36)
InChIKeyQUPHZBXBRYUYBV-UHFFFAOYSA-N
XLogP4.41
TPSA121.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.95
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[3-[2-[[4-chloro-3-[4-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethyl]carbamate
CID 151830206
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methyl-N-[2-[3-oxo-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(3,16,19-trioxo-2,17,18-trioxa-5,8,11,14-tetraza-1-indatricyclo[9.6.3.25,14]docosan-8-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]propoxy]phenyl]benzamide
CID 171803949
tert-butyl 2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 171803958
4-[2-[[4-chloro-3-[4-prop-1-ynyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]butanoic acid
CID 68603050
tert-butyl (2S)-1-[3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 68604968
N-(2-aminoethyl)-3-(2-chlorophenoxy)propanamide;hydrochloride
CID 119383062
N-[2-(5-amino-5-oxopentoxy)phenyl]-4-chloro-3-(6-chloro-4-methyl-3-pyridinyl)-N-methylbenzamide
CID 141327327
1-(1-iodocyclohexyl)oxycarbonyloxyethyl 3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]phenoxy]propanoate
CID 68721513
N-(2-aminoethyl)-3-(2-fluorophenoxy)propanamide;hydrochloride
CID 119382925
3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
4-[2-[[4-chloro-3-(3-cyanocyclohepta[b]pyridin-2-yl)benzoyl]-methylamino]phenoxy]butanoic acid
CID 145491109
4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide
CID 59370340

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide (CID 91039001) is N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is CN(C(=O)c1ccc(Cl)c(-c2c(C#N)ccnc2C(F)(F)F)c1)c1ccccc1OCCC(=O)NCCN.
What is the InChIKey of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
The InChIKey is QUPHZBXBRYUYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O3/c1-35(20-4-2-3-5-21(20)38-13-9-22(36)33-12-10-31)25(37)16-6-7-19(27)18(14-16)23-17(15-32)8-11-34-24(23)26(28,29)30/h2-8,11,14H,9-10,12-13,31H2,1H3,(H,33,36).
What are the key properties of N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide?
N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide has a molecular weight of 545.95 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-aminoethylamino)-3-oxopropoxy]phenyl]-4-chloro-3-[4-cyano-2-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 91039001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).