3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C29H30ClFN4O4S — CID 67322861

IUPAC3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N(c3ccc(F)cc3)C3CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H30ClFN4O4S/c1-40(38,39)25-17-26(33-29(37)20-3-2-4-21(30)16-20)28(32-18-25)34-13-11-19(12-14-34)15-27(36)35(24-9-10-24)23-7-5-22(31)6-8-23/h2-8,16-19,24H,9-15H2,1H3,(H,33,37)
InChIKeyADEPKYSVUQLKGU-UHFFFAOYSA-N
MW585.10 g/mol
LogP5.33
Rot. Bonds8

About 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67322861) has the molecular formula C29H30ClFN4O4S and a molecular weight of 585.10 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67322861
Molecular FormulaC29H30ClFN4O4S
Molecular Weight585.10 g/mol
Exact Mass584.17
IUPAC Name3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)N(c3ccc(F)cc3)C3CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H30ClFN4O4S/c1-40(38,39)25-17-26(33-29(37)20-3-2-4-21(30)16-20)28(32-18-25)34-13-11-19(12-14-34)15-27(36)35(24-9-10-24)23-7-5-22(31)6-8-23/h2-8,16-19,24H,9-15H2,1H3,(H,33,37)
InChIKeyADEPKYSVUQLKGU-UHFFFAOYSA-N
XLogP5.33
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67322861) is 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)N(c3ccc(F)cc3)C3CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is ADEPKYSVUQLKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4S/c1-40(38,39)25-17-26(33-29(37)20-3-2-4-21(30)16-20)28(32-18-25)34-13-11-19(12-14-34)15-27(36)35(24-9-10-24)23-7-5-22(31)6-8-23/h2-8,16-19,24H,9-15H2,1H3,(H,33,37).
What are the key properties of 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 585.10 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-(N-cyclopropyl-4-fluoroanilino)-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67322861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).