(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine

C25H31FN4O2 — CID 29184784

IUPAC(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine
SMILESCOc1ccc(N[C@H]2CCCN(Cc3cc(F)ccc3-n3nc(C)cc3C)C2)cc1OC
InChIInChI=1S/C25H31FN4O2/c1-17-12-18(2)30(28-17)23-9-7-20(26)13-19(23)15-29-11-5-6-22(16-29)27-21-8-10-24(31-3)25(14-21)32-4/h7-10,12-14,22,27H,5-6,11,15-16H2,1-4H3/t22-/m0/s1
InChIKeyUKUYWCMBHCGZGE-QFIPXVFZSA-N
MW438.55 g/mol
LogP4.72
Rot. Bonds7

About (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine

(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine (PubChem CID 29184784) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine
PubChem CID29184784
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC Name(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine
SMILESCOc1ccc(N[C@H]2CCCN(Cc3cc(F)ccc3-n3nc(C)cc3C)C2)cc1OC
InChIInChI=1S/C25H31FN4O2/c1-17-12-18(2)30(28-17)23-9-7-20(26)13-19(23)15-29-11-5-6-22(16-29)27-21-8-10-24(31-3)25(14-21)32-4/h7-10,12-14,22,27H,5-6,11,15-16H2,1-4H3/t22-/m0/s1
InChIKeyUKUYWCMBHCGZGE-QFIPXVFZSA-N
XLogP4.72
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine?
The IUPAC name of (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine (CID 29184784) is (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine.
What is the SMILES notation for (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine?
The canonical SMILES for (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine is COc1ccc(N[C@H]2CCCN(Cc3cc(F)ccc3-n3nc(C)cc3C)C2)cc1OC.
What is the InChIKey of (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine?
The InChIKey is UKUYWCMBHCGZGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-17-12-18(2)30(28-17)23-9-7-20(26)13-19(23)15-29-11-5-6-22(16-29)27-21-8-10-24(31-3)25(14-21)32-4/h7-10,12-14,22,27H,5-6,11,15-16H2,1-4H3/t22-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine?
(3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine has a molecular weight of 438.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethoxyphenyl)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 29184784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).