(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide

C18H25FN6O3 — CID 143154102

IUPAC(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide
SMILESC/N=C(\NN)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C18H25FN6O3/c1-22-17(24-21)15(26)16(27)18(28)23-10-11-4-6-25(7-5-11)14-3-2-13(19)8-12(14)9-20/h2-3,8,11,15-16,26-27H,4-7,10,21H2,1H3,(H,22,24)(H,23,28)/t15-,16-/m1/s1
InChIKeyMTXBVICLMNDLIN-HZPDHXFCSA-N
MW392.44 g/mol
LogP-0.76
Rot. Bonds6

About (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide

(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide (PubChem CID 143154102) has the molecular formula C18H25FN6O3 and a molecular weight of 392.44 g/mol. Its IUPAC name is (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide.

Molecular Properties

Compound Name(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide
PubChem CID143154102
Molecular FormulaC18H25FN6O3
Molecular Weight392.44 g/mol
Exact Mass392.20
IUPAC Name(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide
SMILESC/N=C(\NN)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C18H25FN6O3/c1-22-17(24-21)15(26)16(27)18(28)23-10-11-4-6-25(7-5-11)14-3-2-13(19)8-12(14)9-20/h2-3,8,11,15-16,26-27H,4-7,10,21H2,1H3,(H,22,24)(H,23,28)/t15-,16-/m1/s1
InChIKeyMTXBVICLMNDLIN-HZPDHXFCSA-N
XLogP-0.76
TPSA147.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide?
The IUPAC name of (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide (CID 143154102) is (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide.
What is the SMILES notation for (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide?
The canonical SMILES for (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide is C/N=C(\NN)[C@H](O)[C@@H](O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide?
The InChIKey is MTXBVICLMNDLIN-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H25FN6O3/c1-22-17(24-21)15(26)16(27)18(28)23-10-11-4-6-25(7-5-11)14-3-2-13(19)8-12(14)9-20/h2-3,8,11,15-16,26-27H,4-7,10,21H2,1H3,(H,22,24)(H,23,28)/t15-,16-/m1/s1.
What are the key properties of (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide?
(2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide has a molecular weight of 392.44 g/mol, XLogP of -0.76, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-4-hydrazinyl-2,3-dihydroxy-4-methyliminobutanamide is sourced from PubChem (CID 143154102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).