(3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine

C15H22F3N3O — CID 96514126

IUPAC(3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine
SMILESFC(F)(F)c1cc([C@H]2CCCN(CCOCC3CC3)C2)[nH]n1
InChIInChI=1S/C15H22F3N3O/c16-15(17,18)14-8-13(19-20-14)12-2-1-5-21(9-12)6-7-22-10-11-3-4-11/h8,11-12H,1-7,9-10H2,(H,19,20)/t12-/m0/s1
InChIKeyNRAJCDXOLKFZPB-LBPRGKRZSA-N
MW317.36 g/mol
LogP3.03
Rot. Bonds6

About (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine

(3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine (PubChem CID 96514126) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine
PubChem CID96514126
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name(3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine
SMILESFC(F)(F)c1cc([C@H]2CCCN(CCOCC3CC3)C2)[nH]n1
InChIInChI=1S/C15H22F3N3O/c16-15(17,18)14-8-13(19-20-14)12-2-1-5-21(9-12)6-7-22-10-11-3-4-11/h8,11-12H,1-7,9-10H2,(H,19,20)/t12-/m0/s1
InChIKeyNRAJCDXOLKFZPB-LBPRGKRZSA-N
XLogP3.03
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine?
The IUPAC name of (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine (CID 96514126) is (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine.
What is the SMILES notation for (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine?
The canonical SMILES for (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine is FC(F)(F)c1cc([C@H]2CCCN(CCOCC3CC3)C2)[nH]n1.
What is the InChIKey of (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine?
The InChIKey is NRAJCDXOLKFZPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22F3N3O/c16-15(17,18)14-8-13(19-20-14)12-2-1-5-21(9-12)6-7-22-10-11-3-4-11/h8,11-12H,1-7,9-10H2,(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine?
(3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine has a molecular weight of 317.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(cyclopropylmethoxy)ethyl]-3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidine is sourced from PubChem (CID 96514126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).