[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone

C19H18F4N2O — CID 124611148

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H18F4N2O/c20-15-4-5-16(13-2-1-3-14(8-13)19(21,22)23)17(9-15)18(26)25-7-6-12(10-24)11-25/h1-5,8-9,12H,6-7,10-11,24H2/t12-/m0/s1
InChIKeyCVGFBLAKWQZEGN-LBPRGKRZSA-N
MW366.36 g/mol
LogP3.93
Rot. Bonds3

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 124611148) has the molecular formula C19H18F4N2O and a molecular weight of 366.36 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID124611148
Molecular FormulaC19H18F4N2O
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
SMILESNC[C@@H]1CCN(C(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H18F4N2O/c20-15-4-5-16(13-2-1-3-14(8-13)19(21,22)23)17(9-15)18(26)25-7-6-12(10-24)11-25/h1-5,8-9,12H,6-7,10-11,24H2/t12-/m0/s1
InChIKeyCVGFBLAKWQZEGN-LBPRGKRZSA-N
XLogP3.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120810092
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120658295
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 91795185
1,4-diazepan-1-yl-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 119414339
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 124611387
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-fluoro-2-methylphenyl)phenyl]methanone
CID 126450824
[3-(aminomethyl)azetidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299657
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119483328
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078
5-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-2-[3-(trifluoromethyl)phenyl]benzamide
CID 112834568

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone (CID 124611148) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone is NC[C@@H]1CCN(C(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is CVGFBLAKWQZEGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F4N2O/c20-15-4-5-16(13-2-1-3-14(8-13)19(21,22)23)17(9-15)18(26)25-7-6-12(10-24)11-25/h1-5,8-9,12H,6-7,10-11,24H2/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 366.36 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 124611148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).