(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

C25H27F2N5O — CID 139482369

IUPAC(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(C3CC3)c(C3CC3)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C25H27F2N5O/c1-14-8-9-31(12-20(14)22-11-21(23(26)27)30-25-28-13-29-32(22)25)24(33)17-6-7-18(15-2-3-15)19(10-17)16-4-5-16/h6-7,10-11,13-16,20,23H,2-5,8-9,12H2,1H3/t14-,20-/m1/s1
InChIKeyTUJLRSFVHSBLDU-JLTOFOAXSA-N
MW451.52 g/mol
LogP5.08
Rot. Bonds5

About (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone

(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 139482369) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID139482369
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2ccc(C3CC3)c(C3CC3)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C25H27F2N5O/c1-14-8-9-31(12-20(14)22-11-21(23(26)27)30-25-28-13-29-32(22)25)24(33)17-6-7-18(15-2-3-15)19(10-17)16-4-5-16/h6-7,10-11,13-16,20,23H,2-5,8-9,12H2,1H3/t14-,20-/m1/s1
InChIKeyTUJLRSFVHSBLDU-JLTOFOAXSA-N
XLogP5.08
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035
[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 152934536
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 142340944
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
1,3-benzoxazol-6-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482352
1,3-benzoxazol-5-yl-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482365
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482712
[3-cyclopropyl-5-(difluoromethoxy)phenyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482344
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 139482410
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328
(5-bromo-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482339
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 139482173

Frequently Asked Questions

What is the IUPAC name of (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone (CID 139482369) is (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2ccc(C3CC3)c(C3CC3)c2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is TUJLRSFVHSBLDU-JLTOFOAXSA-N. The full InChI is InChI=1S/C25H27F2N5O/c1-14-8-9-31(12-20(14)22-11-21(23(26)27)30-25-28-13-29-32(22)25)24(33)17-6-7-18(15-2-3-15)19(10-17)16-4-5-16/h6-7,10-11,13-16,20,23H,2-5,8-9,12H2,1H3/t14-,20-/m1/s1.
What are the key properties of (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone?
(3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 451.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dicyclopropylphenyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 139482369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).