N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine

C18H30F3N5 — CID 124841821

IUPACN-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESC=CCn1c([C@H](C)CC)nnc1N1CC[C@@H](CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C18H30F3N5/c1-5-9-26-16(14(4)6-2)22-23-17(26)25-10-8-15(12-25)11-24(7-3)13-18(19,20)21/h5,14-15H,1,6-13H2,2-4H3/t14-,15+/m1/s1
InChIKeyBDTXPSMQIOEQLT-CABCVRRESA-N
MW373.47 g/mol
LogP3.69
Rot. Bonds9

About N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine

N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine (PubChem CID 124841821) has the molecular formula C18H30F3N5 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
PubChem CID124841821
Molecular FormulaC18H30F3N5
Molecular Weight373.47 g/mol
Exact Mass373.25
IUPAC NameN-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
SMILESC=CCn1c([C@H](C)CC)nnc1N1CC[C@@H](CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C18H30F3N5/c1-5-9-26-16(14(4)6-2)22-23-17(26)25-10-8-15(12-25)11-24(7-3)13-18(19,20)21/h5,14-15H,1,6-13H2,2-4H3/t14-,15+/m1/s1
InChIKeyBDTXPSMQIOEQLT-CABCVRRESA-N
XLogP3.69
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine (CID 124841821) is N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine is C=CCn1c([C@H](C)CC)nnc1N1CC[C@@H](CN(CC)CC(F)(F)F)C1.
What is the InChIKey of N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
The InChIKey is BDTXPSMQIOEQLT-CABCVRRESA-N. The full InChI is InChI=1S/C18H30F3N5/c1-5-9-26-16(14(4)6-2)22-23-17(26)25-10-8-15(12-25)11-24(7-3)13-18(19,20)21/h5,14-15H,1,6-13H2,2-4H3/t14-,15+/m1/s1.
What are the key properties of N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine?
N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine has a molecular weight of 373.47 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[5-[(2R)-butan-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyrrolidin-3-yl]methyl]-N-ethyl-2,2,2-trifluoroethanamine is sourced from PubChem (CID 124841821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).