N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide

C24H29FN6O4 — CID 143155373

IUPACN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide
SMILESCCN(Cc1ccncn1)C(=O)C(O)C(O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C24H29FN6O4/c1-2-30(14-19-5-8-27-15-29-19)24(35)22(33)21(32)23(34)28-13-16-6-9-31(10-7-16)20-4-3-18(25)11-17(20)12-26/h3-5,8,11,15-16,21-22,32-33H,2,6-7,9-10,13-14H2,1H3,(H,28,34)
InChIKeySHTQVUDODCBMSK-UHFFFAOYSA-N
MW484.53 g/mol
LogP0.59
Rot. Bonds9

About N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide

N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide (PubChem CID 143155373) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide.

Molecular Properties

Compound NameN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide
PubChem CID143155373
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC NameN-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide
SMILESCCN(Cc1ccncn1)C(=O)C(O)C(O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1
InChIInChI=1S/C24H29FN6O4/c1-2-30(14-19-5-8-27-15-29-19)24(35)22(33)21(32)23(34)28-13-16-6-9-31(10-7-16)20-4-3-18(25)11-17(20)12-26/h3-5,8,11,15-16,21-22,32-33H,2,6-7,9-10,13-14H2,1H3,(H,28,34)
InChIKeySHTQVUDODCBMSK-UHFFFAOYSA-N
XLogP0.59
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide?
The IUPAC name of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide (CID 143155373) is N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide.
What is the SMILES notation for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide?
The canonical SMILES for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide is CCN(Cc1ccncn1)C(=O)C(O)C(O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1.
What is the InChIKey of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide?
The InChIKey is SHTQVUDODCBMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-2-30(14-19-5-8-27-15-29-19)24(35)22(33)21(32)23(34)28-13-16-6-9-31(10-7-16)20-4-3-18(25)11-17(20)12-26/h3-5,8,11,15-16,21-22,32-33H,2,6-7,9-10,13-14H2,1H3,(H,28,34).
What are the key properties of N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide?
N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide has a molecular weight of 484.53 g/mol, XLogP of 0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-N'-ethyl-2,3-dihydroxy-N'-(pyrimidin-4-ylmethyl)butanediamide is sourced from PubChem (CID 143155373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).