N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine

C19H24FN3O3S — CID 77361988

IUPACN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine
SMILESCOc1cc(C(C)NC2CCC(c3cnc(S(C)(=O)=O)nc3)C2)ccc1F
InChIInChI=1S/C19H24FN3O3S/c1-12(13-5-7-17(20)18(9-13)26-2)23-16-6-4-14(8-16)15-10-21-19(22-11-15)27(3,24)25/h5,7,9-12,14,16,23H,4,6,8H2,1-3H3
InChIKeyVHMWFKKVRQZNTB-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.01
Rot. Bonds6

About N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine (PubChem CID 77361988) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine
PubChem CID77361988
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine
SMILESCOc1cc(C(C)NC2CCC(c3cnc(S(C)(=O)=O)nc3)C2)ccc1F
InChIInChI=1S/C19H24FN3O3S/c1-12(13-5-7-17(20)18(9-13)26-2)23-16-6-4-14(8-16)15-10-21-19(22-11-15)27(3,24)25/h5,7,9-12,14,16,23H,4,6,8H2,1-3H3
InChIKeyVHMWFKKVRQZNTB-UHFFFAOYSA-N
XLogP3.01
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
CID 75298646
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 75298644
(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 91241022
4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
CID 91531453
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-1-methylpyrrolidin-3-amine
CID 82994281
cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
CID 86698384
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
2-ethyl-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]cyclopropan-1-amine
CID 103881379
4-ethyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 43225789

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine?
The IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine (CID 77361988) is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine.
What is the SMILES notation for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine?
The canonical SMILES for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine is COc1cc(C(C)NC2CCC(c3cnc(S(C)(=O)=O)nc3)C2)ccc1F.
What is the InChIKey of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine?
The InChIKey is VHMWFKKVRQZNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3S/c1-12(13-5-7-17(20)18(9-13)26-2)23-16-6-4-14(8-16)15-10-21-19(22-11-15)27(3,24)25/h5,7,9-12,14,16,23H,4,6,8H2,1-3H3.
What are the key properties of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine?
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine has a molecular weight of 393.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine is sourced from PubChem (CID 77361988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).