[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone

C18H19F3N2O2S — CID 119539267

IUPAC[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)C1
InChIInChI=1S/C18H19F3N2O2S/c1-22-10-12-8-9-23(11-12)17(24)16-7-6-15(26-16)13-2-4-14(5-3-13)25-18(19,20)21/h2-7,12,22H,8-11H2,1H3
InChIKeyGJSALWPKDSFKFT-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.00
Rot. Bonds5

About [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone

[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone (PubChem CID 119539267) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone
PubChem CID119539267
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)C1
InChIInChI=1S/C18H19F3N2O2S/c1-22-10-12-8-9-23(11-12)17(24)16-7-6-15(26-16)13-2-4-14(5-3-13)25-18(19,20)21/h2-7,12,22H,8-11H2,1H3
InChIKeyGJSALWPKDSFKFT-UHFFFAOYSA-N
XLogP4.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
[4-(1-aminoethyl)piperidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone
CID 119517623
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
(5-ethylthiophen-2-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 95381708
(5-chlorothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542062
[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540953
[5-(4-chlorophenyl)thiophen-2-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646358
[3-(aminomethyl)pyrrolidin-1-yl]-[5-(4-chlorophenyl)thiophen-2-yl]methanone
CID 119485306
(5-bromothiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206369
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
CID 131729828
ethane;[3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 143770954

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone?
The IUPAC name of [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone (CID 119539267) is [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone.
What is the SMILES notation for [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone?
The canonical SMILES for [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone is CNCC1CCN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)C1.
What is the InChIKey of [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone?
The InChIKey is GJSALWPKDSFKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-22-10-12-8-9-23(11-12)17(24)16-7-6-15(26-16)13-2-4-14(5-3-13)25-18(19,20)21/h2-7,12,22H,8-11H2,1H3.
What are the key properties of [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone?
[3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone has a molecular weight of 384.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)pyrrolidin-1-yl]-[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methanone is sourced from PubChem (CID 119539267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).