1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine

C20H28FN3S — CID 69104364

IUPAC1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
SMILESC[C@@H](N)CCN1CCC(N(Cc2ccsc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3S/c1-16(22)6-10-23-11-7-20(8-12-23)24(14-17-9-13-25-15-17)19-4-2-18(21)3-5-19/h2-5,9,13,15-16,20H,6-8,10-12,14,22H2,1H3/t16-/m1/s1
InChIKeyCPGNCDQFKKVTOH-MRXNPFEDSA-N
MW361.53 g/mol
LogP4.10
Rot. Bonds7

About 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine

1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine (PubChem CID 69104364) has the molecular formula C20H28FN3S and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
PubChem CID69104364
Molecular FormulaC20H28FN3S
Molecular Weight361.53 g/mol
Exact Mass361.20
IUPAC Name1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
SMILESC[C@@H](N)CCN1CCC(N(Cc2ccsc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3S/c1-16(22)6-10-23-11-7-20(8-12-23)24(14-17-9-13-25-15-17)19-4-2-18(21)3-5-19/h2-5,9,13,15-16,20H,6-8,10-12,14,22H2,1H3/t16-/m1/s1
InChIKeyCPGNCDQFKKVTOH-MRXNPFEDSA-N
XLogP4.10
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine?
The IUPAC name of 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine (CID 69104364) is 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine is C[C@@H](N)CCN1CCC(N(Cc2ccsc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine?
The InChIKey is CPGNCDQFKKVTOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28FN3S/c1-16(22)6-10-23-11-7-20(8-12-23)24(14-17-9-13-25-15-17)19-4-2-18(21)3-5-19/h2-5,9,13,15-16,20H,6-8,10-12,14,22H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine?
1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine has a molecular weight of 361.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 69104364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).