3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide

C26H37F2N5O — CID 44565080

IUPAC3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1
InChIInChI=1S/C26H37F2N5O/c1-17(2)24-31-30-19(4)33(24)22-10-12-32(13-11-22)18(3)14-23(20-8-6-5-7-9-20)29-25(34)21-15-26(27,28)16-21/h5-9,17-18,21-23H,10-16H2,1-4H3,(H,29,34)/t18-,23+/m1/s1
InChIKeyFMROLDYZPAJDIZ-JPYJTQIMSA-N
MW473.61 g/mol
LogP5.03
Rot. Bonds8

About 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide

3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide (PubChem CID 44565080) has the molecular formula C26H37F2N5O and a molecular weight of 473.61 g/mol. Its IUPAC name is 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide
PubChem CID44565080
Molecular FormulaC26H37F2N5O
Molecular Weight473.61 g/mol
Exact Mass473.30
IUPAC Name3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide
SMILESCc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1
InChIInChI=1S/C26H37F2N5O/c1-17(2)24-31-30-19(4)33(24)22-10-12-32(13-11-22)18(3)14-23(20-8-6-5-7-9-20)29-25(34)21-15-26(27,28)16-21/h5-9,17-18,21-23H,10-16H2,1-4H3,(H,29,34)/t18-,23+/m1/s1
InChIKeyFMROLDYZPAJDIZ-JPYJTQIMSA-N
XLogP5.03
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide?
The IUPAC name of 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide (CID 44565080) is 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide is Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CC(F)(F)C2)c2ccccc2)CC1.
What is the InChIKey of 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide?
The InChIKey is FMROLDYZPAJDIZ-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H37F2N5O/c1-17(2)24-31-30-19(4)33(24)22-10-12-32(13-11-22)18(3)14-23(20-8-6-5-7-9-20)29-25(34)21-15-26(27,28)16-21/h5-9,17-18,21-23H,10-16H2,1-4H3,(H,29,34)/t18-,23+/m1/s1.
What are the key properties of 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide?
3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide has a molecular weight of 473.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[(1S,3R)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 44565080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).