[3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

C20H25FN2OS — CID 46062781

IUPAC[3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)N(C)CC1CN(C(=O)c2cccs2)CC1c1cccc(F)c1
InChIInChI=1S/C20H25FN2OS/c1-14(2)22(3)11-16-12-23(20(24)19-8-5-9-25-19)13-18(16)15-6-4-7-17(21)10-15/h4-10,14,16,18H,11-13H2,1-3H3
InChIKeyYZJPPCKWTYVOES-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.08
Rot. Bonds5

About [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone

[3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (PubChem CID 46062781) has the molecular formula C20H25FN2OS and a molecular weight of 360.50 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
PubChem CID46062781
Molecular FormulaC20H25FN2OS
Molecular Weight360.50 g/mol
Exact Mass360.17
IUPAC Name[3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)N(C)CC1CN(C(=O)c2cccs2)CC1c1cccc(F)c1
InChIInChI=1S/C20H25FN2OS/c1-14(2)22(3)11-16-12-23(20(24)19-8-5-9-25-19)13-18(16)15-6-4-7-17(21)10-15/h4-10,14,16,18H,11-13H2,1-3H3
InChIKeyYZJPPCKWTYVOES-UHFFFAOYSA-N
XLogP4.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 2255653
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
N-benzyl-N-(2-cyanoethyl)thiophene-2-carboxamide
CID 2813034
N-[2-(dimethylamino)-2-phenylethyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786487
[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-(2-thienyl)methanone
CID 489822
N-[2-(4-fluorophenyl)ethyl]thiophene-2-carboxamide
CID 697434
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44214766
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44214767
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-3-yl-benzamide
CID 44394590
N-((R)-1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44394636
Thiophene-2-carboxamide, N-benzyl-N-tert-butyl-
CID 574008

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone (CID 46062781) is [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is CC(C)N(C)CC1CN(C(=O)c2cccs2)CC1c1cccc(F)c1.
What is the InChIKey of [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YZJPPCKWTYVOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2OS/c1-14(2)22(3)11-16-12-23(20(24)19-8-5-9-25-19)13-18(16)15-6-4-7-17(21)10-15/h4-10,14,16,18H,11-13H2,1-3H3.
What are the key properties of [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone?
[3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 360.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 46062781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).