1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

C23H31F3N4O — CID 68970968

IUPAC1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
SMILESCc1ccncc1CN(c1ccc(OC(F)(F)F)cc1)C1CCN([C@H](C)CCN)CC1
InChIInChI=1S/C23H31F3N4O/c1-17-8-12-28-15-19(17)16-30(20-3-5-22(6-4-20)31-23(24,25)26)21-9-13-29(14-10-21)18(2)7-11-27/h3-6,8,12,15,18,21H,7,9-11,13-14,16,27H2,1-2H3/t18-/m1/s1
InChIKeyVYRGPJMXNFXGJW-GOSISDBHSA-N
MW436.52 g/mol
LogP4.50
Rot. Bonds8

About 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine

1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (PubChem CID 68970968) has the molecular formula C23H31F3N4O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
PubChem CID68970968
Molecular FormulaC23H31F3N4O
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Name1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
SMILESCc1ccncc1CN(c1ccc(OC(F)(F)F)cc1)C1CCN([C@H](C)CCN)CC1
InChIInChI=1S/C23H31F3N4O/c1-17-8-12-28-15-19(17)16-30(20-3-5-22(6-4-20)31-23(24,25)26)21-9-13-29(14-10-21)18(2)7-11-27/h3-6,8,12,15,18,21H,7,9-11,13-14,16,27H2,1-2H3/t18-/m1/s1
InChIKeyVYRGPJMXNFXGJW-GOSISDBHSA-N
XLogP4.50
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
The IUPAC name of 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine (CID 68970968) is 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is Cc1ccncc1CN(c1ccc(OC(F)(F)F)cc1)C1CCN([C@H](C)CCN)CC1.
What is the InChIKey of 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
The InChIKey is VYRGPJMXNFXGJW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31F3N4O/c1-17-8-12-28-15-19(17)16-30(20-3-5-22(6-4-20)31-23(24,25)26)21-9-13-29(14-10-21)18(2)7-11-27/h3-6,8,12,15,18,21H,7,9-11,13-14,16,27H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine has a molecular weight of 436.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-aminobutan-2-yl]-N-[(4-methyl-3-pyridinyl)methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is sourced from PubChem (CID 68970968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).