(3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine

C22H30FN3S — CID 171359565

IUPAC(3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine
SMILESFc1ccccc1CN1CCC[C@H](NCc2cc(CN3CCCC3)cs2)C1
InChIInChI=1S/C22H30FN3S/c23-22-8-2-1-6-19(22)15-26-11-5-7-20(16-26)24-13-21-12-18(17-27-21)14-25-9-3-4-10-25/h1-2,6,8,12,17,20,24H,3-5,7,9-11,13-16H2/t20-/m0/s1
InChIKeyPAOFEYMBWYPLJR-FQEVSTJZSA-N
MW387.57 g/mol
LogP4.24
Rot. Bonds7

About (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine

(3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine (PubChem CID 171359565) has the molecular formula C22H30FN3S and a molecular weight of 387.57 g/mol. Its IUPAC name is (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine
PubChem CID171359565
Molecular FormulaC22H30FN3S
Molecular Weight387.57 g/mol
Exact Mass387.21
IUPAC Name(3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine
SMILESFc1ccccc1CN1CCC[C@H](NCc2cc(CN3CCCC3)cs2)C1
InChIInChI=1S/C22H30FN3S/c23-22-8-2-1-6-19(22)15-26-11-5-7-20(16-26)24-13-21-12-18(17-27-21)14-25-9-3-4-10-25/h1-2,6,8,12,17,20,24H,3-5,7,9-11,13-16H2/t20-/m0/s1
InChIKeyPAOFEYMBWYPLJR-FQEVSTJZSA-N
XLogP4.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine?
The IUPAC name of (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine (CID 171359565) is (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine is Fc1ccccc1CN1CCC[C@H](NCc2cc(CN3CCCC3)cs2)C1.
What is the InChIKey of (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine?
The InChIKey is PAOFEYMBWYPLJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H30FN3S/c23-22-8-2-1-6-19(22)15-26-11-5-7-20(16-26)24-13-21-12-18(17-27-21)14-25-9-3-4-10-25/h1-2,6,8,12,17,20,24H,3-5,7,9-11,13-16H2/t20-/m0/s1.
What are the key properties of (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine?
(3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine has a molecular weight of 387.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluorophenyl)methyl]-N-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-amine is sourced from PubChem (CID 171359565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).