N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

C24H26F5N5 — CID 159838506

IUPACN-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESCC(C)(C)[C@H]1CCCN(c2cc(Nc3ncn(-c4cc(F)cc(F)c4)n3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H26F5N5/c1-23(2,3)15-5-4-6-33(13-15)20-8-16(24(27,28)29)7-19(12-20)31-22-30-14-34(32-22)21-10-17(25)9-18(26)11-21/h7-12,14-15H,4-6,13H2,1-3H3,(H,31,32)/t15-/m0/s1
InChIKeyRYXJYPQNHXBKAZ-HNNXBMFYSA-N
MW479.50 g/mol
LogP6.57
Rot. Bonds4

About N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine

N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 159838506) has the molecular formula C24H26F5N5 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
PubChem CID159838506
Molecular FormulaC24H26F5N5
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC NameN-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESCC(C)(C)[C@H]1CCCN(c2cc(Nc3ncn(-c4cc(F)cc(F)c4)n3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H26F5N5/c1-23(2,3)15-5-4-6-33(13-15)20-8-16(24(27,28)29)7-19(12-20)31-22-30-14-34(32-22)21-10-17(25)9-18(26)11-21/h7-12,14-15H,4-6,13H2,1-3H3,(H,31,32)/t15-/m0/s1
InChIKeyRYXJYPQNHXBKAZ-HNNXBMFYSA-N
XLogP6.57
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (CID 159838506) is N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is CC(C)(C)[C@H]1CCCN(c2cc(Nc3ncn(-c4cc(F)cc(F)c4)n3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is RYXJYPQNHXBKAZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26F5N5/c1-23(2,3)15-5-4-6-33(13-15)20-8-16(24(27,28)29)7-19(12-20)31-22-30-14-34(32-22)21-10-17(25)9-18(26)11-21/h7-12,14-15H,4-6,13H2,1-3H3,(H,31,32)/t15-/m0/s1.
What are the key properties of N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 479.50 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-3-tert-butylpiperidin-1-yl]-5-(trifluoromethyl)phenyl]-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 159838506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).