N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine

C24H29F3N6O — CID 53327509

IUPACN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C24H29F3N6O/c1-15(2)33-23(32-11-5-6-18(14-32)24(25,26)27)30-22(31-33)29-19-7-8-20(21(13-19)34-4)17-9-10-28-16(3)12-17/h7-10,12-13,15,18H,5-6,11,14H2,1-4H3,(H,29,31)
InChIKeyQBEPLGCTCQKYSU-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.76
Rot. Bonds6

About N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine

N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine (PubChem CID 53327509) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine
PubChem CID53327509
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC NameN-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine
SMILESCOc1cc(Nc2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-c1ccnc(C)c1
InChIInChI=1S/C24H29F3N6O/c1-15(2)33-23(32-11-5-6-18(14-32)24(25,26)27)30-22(31-33)29-19-7-8-20(21(13-19)34-4)17-9-10-28-16(3)12-17/h7-10,12-13,15,18H,5-6,11,14H2,1-4H3,(H,29,31)
InChIKeyQBEPLGCTCQKYSU-UHFFFAOYSA-N
XLogP5.76
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine (CID 53327509) is N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine is COc1cc(Nc2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-c1ccnc(C)c1.
What is the InChIKey of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
The InChIKey is QBEPLGCTCQKYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-15(2)33-23(32-11-5-6-18(14-32)24(25,26)27)30-22(31-33)29-19-7-8-20(21(13-19)34-4)17-9-10-28-16(3)12-17/h7-10,12-13,15,18H,5-6,11,14H2,1-4H3,(H,29,31).
What are the key properties of N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine has a molecular weight of 474.53 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-1-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 53327509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).