2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

C22H20ClF3N4O — CID 71554879

IUPAC2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)Cc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C22H20ClF3N4O/c1-29-20(19(23)11-28-29)14-5-6-18-15(9-14)12-30(21(18)31)17(10-27)8-13-3-2-4-16(7-13)22(24,25)26/h2-7,9,11,17H,8,10,12,27H2,1H3
InChIKeyBOHBDPPDBWNYHZ-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.29
Rot. Bonds5

About 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one

2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 71554879) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
PubChem CID71554879
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)Cc1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C22H20ClF3N4O/c1-29-20(19(23)11-28-29)14-5-6-18-15(9-14)12-30(21(18)31)17(10-27)8-13-3-2-4-16(7-13)22(24,25)26/h2-7,9,11,17H,8,10,12,27H2,1H3
InChIKeyBOHBDPPDBWNYHZ-UHFFFAOYSA-N
XLogP4.29
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-propylamino]butyl]-4-phenylbenzamide
CID 52937777
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
CID 118408899
US10844044, Example 338
CID 146455736
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
CID 155514612
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
CID 155548161
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
CID 164620263
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride
CID 164624815
2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride
CID 164627719
2-[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943324
[2-chloro-3-(trifluoromethyl)phenyl]-[1,5-dimethyl-3-(2-methylpyrazol-3-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 90409642
US10112937, Example 437
CID 90456100
3-(1-methyl-1H-pyrazol-3-yl)-N-(5-phenyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)benzamide
CID 145866434

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one (CID 71554879) is 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is Cn1ncc(Cl)c1-c1ccc2c(c1)CN(C(CN)Cc1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is BOHBDPPDBWNYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c1-29-20(19(23)11-28-29)14-5-6-18-15(9-14)12-30(21(18)31)17(10-27)8-13-3-2-4-16(7-13)22(24,25)26/h2-7,9,11,17H,8,10,12,27H2,1H3.
What are the key properties of 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one?
2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 448.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 71554879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).