N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C27H34F3N3O2 — CID 142826834

IUPACN-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC1(c2cccnc2)CCC(NC2CCOCC2)C1.O=CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C16H24N2O.C11H10F3NO/c1-16(13-3-2-8-17-12-13)7-4-15(11-16)18-14-5-9-19-10-6-14;12-11(13,14)10-2-1-8-3-4-15(7-16)6-9(8)5-10/h2-3,8,12,14-15,18H,4-7,9-11H2,1H3;1-2,5,7H,3-4,6H2
InChIKeyJPSTYTPXBQIIHX-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.88
Rot. Bonds4

About N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 142826834) has the molecular formula C27H34F3N3O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound NameN-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID142826834
Molecular FormulaC27H34F3N3O2
Molecular Weight489.58 g/mol
Exact Mass489.26
IUPAC NameN-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESCC1(c2cccnc2)CCC(NC2CCOCC2)C1.O=CN1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C16H24N2O.C11H10F3NO/c1-16(13-3-2-8-17-12-13)7-4-15(11-16)18-14-5-9-19-10-6-14;12-11(13,14)10-2-1-8-3-4-15(7-16)6-9(8)5-10/h2-3,8,12,14-15,18H,4-7,9-11H2,1H3;1-2,5,7H,3-4,6H2
InChIKeyJPSTYTPXBQIIHX-UHFFFAOYSA-N
XLogP4.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 142826834) is N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is CC1(c2cccnc2)CCC(NC2CCOCC2)C1.O=CN1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is JPSTYTPXBQIIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.C11H10F3NO/c1-16(13-3-2-8-17-12-13)7-4-15(11-16)18-14-5-9-19-10-6-14;12-11(13,14)10-2-1-8-3-4-15(7-16)6-9(8)5-10/h2-3,8,12,14-15,18H,4-7,9-11H2,1H3;1-2,5,7H,3-4,6H2.
What are the key properties of N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 489.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-3-pyridin-3-ylcyclopentyl)oxan-4-amine;7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 142826834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).