N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C21H28FN5O2 — CID 99795481

IUPACN-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCCc1nc(C2CCN(C(=O)[C@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)n[nH]1
InChIInChI=1S/C21H28FN5O2/c1-4-17-23-19(26-25-17)14-9-11-27(12-10-14)21(29)18(13(2)3)24-20(28)15-5-7-16(22)8-6-15/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyIXZFHWIMUOBINX-GOSISDBHSA-N
MW401.49 g/mol
LogP2.67
Rot. Bonds6

About N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 99795481) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID99795481
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCCc1nc(C2CCN(C(=O)[C@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)n[nH]1
InChIInChI=1S/C21H28FN5O2/c1-4-17-23-19(26-25-17)14-9-11-27(12-10-14)21(29)18(13(2)3)24-20(28)15-5-7-16(22)8-6-15/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyIXZFHWIMUOBINX-GOSISDBHSA-N
XLogP2.67
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 99795481) is N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CCc1nc(C2CCN(C(=O)[C@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)n[nH]1.
What is the InChIKey of N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is IXZFHWIMUOBINX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-4-17-23-19(26-25-17)14-9-11-27(12-10-14)21(29)18(13(2)3)24-20(28)15-5-7-16(22)8-6-15/h5-8,13-14,18H,4,9-12H2,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 401.49 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 99795481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).