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

C19H23FN4O5S — CID 39035436

IUPAC(3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN4O5S/c1-12-16(18(26)23-19(27)22-12)30(28,29)24-10-2-3-14(11-24)17(25)21-9-8-13-4-6-15(20)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,21,25)(H2,22,23,26,27)/t14-/m0/s1
InChIKeyWRXSHFJLZUZSQV-AWEZNQCLSA-N
MW438.48 g/mol
LogP0.27
Rot. Bonds6

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

(3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 39035436) has the molecular formula C19H23FN4O5S and a molecular weight of 438.48 g/mol. Its IUPAC name is (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID39035436
Molecular FormulaC19H23FN4O5S
Molecular Weight438.48 g/mol
Exact Mass438.14
IUPAC Name(3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccc(F)cc2)C1
InChIInChI=1S/C19H23FN4O5S/c1-12-16(18(26)23-19(27)22-12)30(28,29)24-10-2-3-14(11-24)17(25)21-9-8-13-4-6-15(20)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,21,25)(H2,22,23,26,27)/t14-/m0/s1
InChIKeyWRXSHFJLZUZSQV-AWEZNQCLSA-N
XLogP0.27
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide (CID 39035436) is (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-fluorophenyl)ethyl]-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)N1CCC[C@H](C(=O)NCCc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is WRXSHFJLZUZSQV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN4O5S/c1-12-16(18(26)23-19(27)22-12)30(28,29)24-10-2-3-14(11-24)17(25)21-9-8-13-4-6-15(20)7-5-13/h4-7,14H,2-3,8-11H2,1H3,(H,21,25)(H2,22,23,26,27)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide?
(3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-fluorophenyl)ethyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 39035436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).