N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide

C22H24F3N3O3 — CID 69213151

IUPACN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CO3)CC1
InChIInChI=1S/C22H24F3N3O3/c1-27-9-11-28(12-10-27)19-3-2-4-20-18(19)13-16(14-30-20)26-21(29)15-5-7-17(8-6-15)31-22(23,24)25/h2-8,16H,9-14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyFAKWTGCDJRCHLT-INIZCTEOSA-N
MW435.45 g/mol
LogP3.07
Rot. Bonds4

About N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 69213151) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID69213151
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC NameN-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CO3)CC1
InChIInChI=1S/C22H24F3N3O3/c1-27-9-11-28(12-10-27)19-3-2-4-20-18(19)13-16(14-30-20)26-21(29)15-5-7-17(8-6-15)31-22(23,24)25/h2-8,16H,9-14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyFAKWTGCDJRCHLT-INIZCTEOSA-N
XLogP3.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-(4-((4-(3,4-Dihydro-2-oxo-1(2H)-quinolinyl)-1-piperidinyl)carbonyl)phenoxy)propyl)acetamide
CID 114904
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7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
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CID 10430183
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CID 10502413
7-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butoxy)-3,4-dihydroquinolin-2(1H)-one
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CID 44336170
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-(4-methylphenoxy)benzamide
CID 71586533
N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-phenoxybenzamide
CID 71586623
7-[4-[4-(2-Fluorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2(1H)-quinolinone
CID 10715828
4-(2-fluorophenoxy)-N-[(2S)-1-[(3S)-4-(3-hydroxyphenyl)-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide (CID 69213151) is N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide is CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CO3)CC1.
What is the InChIKey of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is FAKWTGCDJRCHLT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-27-9-11-28(12-10-27)19-3-2-4-20-18(19)13-16(14-30-20)26-21(29)15-5-7-17(8-6-15)31-22(23,24)25/h2-8,16H,9-14H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 435.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 69213151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).