3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide

C19H24FN5O3 — CID 146038134

IUPAC3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)N[C@@H]2CN(C(=O)CCCn3cncn3)CC[C@H]2O)c1
InChIInChI=1S/C19H24FN5O3/c1-13-7-14(9-15(20)8-13)19(28)23-16-10-24(6-4-17(16)26)18(27)3-2-5-25-12-21-11-22-25/h7-9,11-12,16-17,26H,2-6,10H2,1H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyYMYGPDULDAFTQP-IAGOWNOFSA-N
MW389.43 g/mol
LogP0.90
Rot. Bonds6

About 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide

3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide (PubChem CID 146038134) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide
PubChem CID146038134
Molecular FormulaC19H24FN5O3
Molecular Weight389.43 g/mol
Exact Mass389.19
IUPAC Name3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)N[C@@H]2CN(C(=O)CCCn3cncn3)CC[C@H]2O)c1
InChIInChI=1S/C19H24FN5O3/c1-13-7-14(9-15(20)8-13)19(28)23-16-10-24(6-4-17(16)26)18(27)3-2-5-25-12-21-11-22-25/h7-9,11-12,16-17,26H,2-6,10H2,1H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyYMYGPDULDAFTQP-IAGOWNOFSA-N
XLogP0.90
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide with MolForge

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Related Compounds

1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 166616138
1-[4-(5-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 146043390
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 111109335
1-(3-hydroxypyrrolidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-1-one
CID 62916903
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 50984893
1-(3-methyl-4-phenylpiperazin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 136567714
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
5-methyl-N-[[1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]methyl]pyrazine-2-carboxamide
CID 131920940
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 99991553
1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
N-[(1S,2S)-2-hydroxycyclooctyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 154565061
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide?
The IUPAC name of 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide (CID 146038134) is 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide?
The canonical SMILES for 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide is Cc1cc(F)cc(C(=O)N[C@@H]2CN(C(=O)CCCn3cncn3)CC[C@H]2O)c1.
What is the InChIKey of 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide?
The InChIKey is YMYGPDULDAFTQP-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-13-7-14(9-15(20)8-13)19(28)23-16-10-24(6-4-17(16)26)18(27)3-2-5-25-12-21-11-22-25/h7-9,11-12,16-17,26H,2-6,10H2,1H3,(H,23,28)/t16-,17-/m1/s1.
What are the key properties of 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide?
3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide has a molecular weight of 389.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3R,4R)-4-hydroxy-1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-3-yl]-5-methylbenzamide is sourced from PubChem (CID 146038134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).