(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide

C20H23F3N4O2 — CID 122536430

IUPAC(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide
SMILESNCc1cc(OC[C@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)17-9-15(11-24)10-18(26-17)29-13-14-5-4-8-27(12-14)19(28)25-16-6-2-1-3-7-16/h1-3,6-7,9-10,14H,4-5,8,11-13,24H2,(H,25,28)/t14-/m0/s1
InChIKeySNAKUPLQASYKTC-AWEZNQCLSA-N
MW408.42 g/mol
LogP3.88
Rot. Bonds5

About (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide

(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 122536430) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide
PubChem CID122536430
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide
SMILESNCc1cc(OC[C@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)17-9-15(11-24)10-18(26-17)29-13-14-5-4-8-27(12-14)19(28)25-16-6-2-1-3-7-16/h1-3,6-7,9-10,14H,4-5,8,11-13,24H2,(H,25,28)/t14-/m0/s1
InChIKeySNAKUPLQASYKTC-AWEZNQCLSA-N
XLogP3.88
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide (CID 122536430) is (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide is NCc1cc(OC[C@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is SNAKUPLQASYKTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)17-9-15(11-24)10-18(26-17)29-13-14-5-4-8-27(12-14)19(28)25-16-6-2-1-3-7-16/h1-3,6-7,9-10,14H,4-5,8,11-13,24H2,(H,25,28)/t14-/m0/s1.
What are the key properties of (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide?
(3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 122536430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).