(2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine

C23H28FN5O — CID 146914977

IUPAC(2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine
SMILESCOc1ccc(-c2ccc(F)cc2)cc1CN[C@H]1CCCN(Cc2ncn[nH]2)[C@H]1C
InChIInChI=1S/C23H28FN5O/c1-16-21(4-3-11-29(16)14-23-26-15-27-28-23)25-13-19-12-18(7-10-22(19)30-2)17-5-8-20(24)9-6-17/h5-10,12,15-16,21,25H,3-4,11,13-14H2,1-2H3,(H,26,27,28)/t16-,21-/m0/s1
InChIKeyACBFTLQXLQCHBS-KKSFZXQISA-N
MW409.51 g/mol
LogP3.76
Rot. Bonds7

About (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine

(2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine (PubChem CID 146914977) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine
PubChem CID146914977
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name(2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine
SMILESCOc1ccc(-c2ccc(F)cc2)cc1CN[C@H]1CCCN(Cc2ncn[nH]2)[C@H]1C
InChIInChI=1S/C23H28FN5O/c1-16-21(4-3-11-29(16)14-23-26-15-27-28-23)25-13-19-12-18(7-10-22(19)30-2)17-5-8-20(24)9-6-17/h5-10,12,15-16,21,25H,3-4,11,13-14H2,1-2H3,(H,26,27,28)/t16-,21-/m0/s1
InChIKeyACBFTLQXLQCHBS-KKSFZXQISA-N
XLogP3.76
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine (CID 146914977) is (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine is COc1ccc(-c2ccc(F)cc2)cc1CN[C@H]1CCCN(Cc2ncn[nH]2)[C@H]1C.
What is the InChIKey of (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine?
The InChIKey is ACBFTLQXLQCHBS-KKSFZXQISA-N. The full InChI is InChI=1S/C23H28FN5O/c1-16-21(4-3-11-29(16)14-23-26-15-27-28-23)25-13-19-12-18(7-10-22(19)30-2)17-5-8-20(24)9-6-17/h5-10,12,15-16,21,25H,3-4,11,13-14H2,1-2H3,(H,26,27,28)/t16-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine?
(2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine has a molecular weight of 409.51 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-(4-fluorophenyl)-2-methoxyphenyl]methyl]-2-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 146914977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).