N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine

C22H22F4N4O2 — CID 170958644

IUPACN-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
SMILESC[C@@H]1CN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)nc23)CCO1
InChIInChI=1S/C22H22F4N4O2/c1-12-10-30(7-8-31-12)17-11-32-18-9-13(23)5-6-14(18)19(17)27-15-3-2-4-16-20(15)29-21(28-16)22(24,25)26/h2-6,9,12,17,19,27H,7-8,10-11H2,1H3,(H,28,29)/t12-,17+,19+/m1/s1
InChIKeyAGJJWUGARXAISG-LWLIDHTLSA-N
MW450.44 g/mol
LogP4.36
Rot. Bonds3

About N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine

N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine (PubChem CID 170958644) has the molecular formula C22H22F4N4O2 and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
PubChem CID170958644
Molecular FormulaC22H22F4N4O2
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC NameN-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
SMILESC[C@@H]1CN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)nc23)CCO1
InChIInChI=1S/C22H22F4N4O2/c1-12-10-30(7-8-31-12)17-11-32-18-9-13(23)5-6-14(18)19(17)27-15-3-2-4-16-20(15)29-21(28-16)22(24,25)26/h2-6,9,12,17,19,27H,7-8,10-11H2,1H3,(H,28,29)/t12-,17+,19+/m1/s1
InChIKeyAGJJWUGARXAISG-LWLIDHTLSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
The IUPAC name of 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) is N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine.
What is the SMILES notation for N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
The canonical SMILES for N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine is C[C@@H]1CN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)nc23)CCO1.
What is the InChIKey of N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
The InChIKey is AGJJWUGARXAISG-LWLIDHTLSA-N. The full InChI is InChI=1S/C22H22F4N4O2/c1-12-10-30(7-8-31-12)17-11-32-18-9-13(23)5-6-14(18)19(17)27-15-3-2-4-16-20(15)29-21(28-16)22(24,25)26/h2-6,9,12,17,19,27H,7-8,10-11H2,1H3,(H,28,29)/t12-,17+,19+/m1/s1.
What are the key properties of N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine?
N-[(3R,4S)-7-fluoro-3-[(2R)-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 N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine is sourced from PubChem (CID 170958644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).