6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine

C22H22F4N4O2 — CID 170958872

IUPAC6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
SMILESCC1CN(C2COc3ccccc3C2Nc2cc(F)cc3[nH]c(C(F)(F)F)nc23)CCO1
InChIInChI=1S/C22H22F4N4O2/c1-12-10-30(6-7-31-12)17-11-32-18-5-3-2-4-14(18)19(17)27-15-8-13(23)9-16-20(15)29-21(28-16)22(24,25)26/h2-5,8-9,12,17,19,27H,6-7,10-11H2,1H3,(H,28,29)
InChIKeyRJIARDMADHUKJQ-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.36
Rot. Bonds3

About 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine

6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine (PubChem CID 170958872) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
PubChem CID170958872
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
SMILESCC1CN(C2COc3ccccc3C2Nc2cc(F)cc3[nH]c(C(F)(F)F)nc23)CCO1
InChIInChI=1S/C22H22F4N4O2/c1-12-10-30(6-7-31-12)17-11-32-18-5-3-2-4-14(18)19(17)27-15-8-13(23)9-16-20(15)29-21(28-16)22(24,25)26/h2-5,8-9,12,17,19,27H,6-7,10-11H2,1H3,(H,28,29)
InChIKeyRJIARDMADHUKJQ-UHFFFAOYSA-N
XLogP4.36
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
CID 170958644
N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 167482434
(3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile
CID 170958430
6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170958627
N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(oxetan-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482577
2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170958564
N-[(3R,4S)-3-[(3R)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
CID 170958634
N-[(3R,4S)-3-[(3S)-3-methylpyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
CID 170958909
N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)indazol-4-amine
CID 170958426
N-[5-fluoro-3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482505
N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170958433
N-[3-(3-methoxypyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-indol-4-amine
CID 170958608

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
The IUPAC name of 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine (CID 170958872) is 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine.
What is the SMILES notation for 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
The canonical SMILES for 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine is CC1CN(C2COc3ccccc3C2Nc2cc(F)cc3[nH]c(C(F)(F)F)nc23)CCO1.
What is the InChIKey of 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
The InChIKey is RJIARDMADHUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-12-10-30(6-7-31-12)17-11-32-18-5-3-2-4-14(18)19(17)27-15-8-13(23)9-16-20(15)29-21(28-16)22(24,25)26/h2-5,8-9,12,17,19,27H,6-7,10-11H2,1H3,(H,28,29).
What are the key properties of 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine has a molecular weight of 450.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 170958872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).