N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide

C18H21FN4O5S — CID 42654319

IUPACN-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN4O5S/c1-11-15(17(25)22-18(26)21-11)29(27,28)23-8-2-3-13(10-23)16(24)20-9-12-4-6-14(19)7-5-12/h4-7,13H,2-3,8-10H2,1H3,(H,20,24)(H2,21,22,25,26)
InChIKeyXZKSUTULHDSNCI-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.23
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide

N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 42654319) has the molecular formula C18H21FN4O5S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID42654319
Molecular FormulaC18H21FN4O5S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN4O5S/c1-11-15(17(25)22-18(26)21-11)29(27,28)23-8-2-3-13(10-23)16(24)20-9-12-4-6-14(19)7-5-12/h4-7,13H,2-3,8-10H2,1H3,(H,20,24)(H2,21,22,25,26)
InChIKeyXZKSUTULHDSNCI-UHFFFAOYSA-N
XLogP0.23
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (CID 42654319) is N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is XZKSUTULHDSNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O5S/c1-11-15(17(25)22-18(26)21-11)29(27,28)23-8-2-3-13(10-23)16(24)20-9-12-4-6-14(19)7-5-12/h4-7,13H,2-3,8-10H2,1H3,(H,20,24)(H2,21,22,25,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 42654319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).