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

C29H30ClFN4O4S — CID 67344792

IUPAC3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3(c4ccc(F)cc4)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H30ClFN4O4S/c1-40(38,39)24-17-25(33-28(37)20-3-2-4-22(30)16-20)27(32-18-24)35-13-9-19(10-14-35)15-26(36)34-29(11-12-29)21-5-7-23(31)8-6-21/h2-8,16-19H,9-15H2,1H3,(H,33,37)(H,34,36)
InChIKeyUEMXJHWZFYJSAT-UHFFFAOYSA-N
MW585.10 g/mol
LogP4.94
Rot. Bonds8

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

3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 67344792) has the molecular formula C29H30ClFN4O4S and a molecular weight of 585.10 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID67344792
Molecular FormulaC29H30ClFN4O4S
Molecular Weight585.10 g/mol
Exact Mass584.17
IUPAC Name3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3(c4ccc(F)cc4)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C29H30ClFN4O4S/c1-40(38,39)24-17-25(33-28(37)20-3-2-4-22(30)16-20)27(32-18-24)35-13-9-19(10-14-35)15-26(36)34-29(11-12-29)21-5-7-23(31)8-6-21/h2-8,16-19H,9-15H2,1H3,(H,33,37)(H,34,36)
InChIKeyUEMXJHWZFYJSAT-UHFFFAOYSA-N
XLogP4.94
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.10
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 67344792) is 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CS(=O)(=O)c1cnc(N2CCC(CC(=O)NC3(c4ccc(F)cc4)CC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is UEMXJHWZFYJSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O4S/c1-40(38,39)24-17-25(33-28(37)20-3-2-4-22(30)16-20)27(32-18-24)35-13-9-19(10-14-35)15-26(36)34-29(11-12-29)21-5-7-23(31)8-6-21/h2-8,16-19H,9-15H2,1H3,(H,33,37)(H,34,36).
What are the key properties of 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 585.10 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[[1-(4-fluorophenyl)cyclopropyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 67344792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).