3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

C79H101Cl3N12O12S3 — CID 87362839

IUPAC3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CC1.CN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1.C[C@H](NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1
InChIInChI=1S/C28H37ClN4O4S.C27H35ClN4O4S.C24H29ClN4O4S/c1-19(21-7-4-3-5-8-21)31-26(34)15-20-11-13-33(14-12-20)27-25(17-24(18-30-27)38(2,36)37)32-28(35)22-9-6-10-23(29)16-22;1-31(22-9-4-3-5-10-22)25(33)15-19-11-13-32(14-12-19)26-24(17-23(18-29-26)37(2,35)36)30-27(34)20-7-6-8-21(28)16-20;1-28(19-6-7-19)22(30)12-16-8-10-29(11-9-16)23-21(14-20(15-26-23)34(2,32)33)27-24(31)17-4-3-5-18(25)13-17/h6,9-10,16-21H,3-5,7-8,11-15H2,1-2H3,(H,31,34)(H,32,35);6-8,16-19,22H,3-5,9-15H2,1-2H3,(H,30,34);3-5,13-16,19H,6-12H2,1-2H3,(H,27,31)/t19-;;/m0../s1
InChIKeyLLAOFFVZIWYNNG-TXEPZDRESA-N
MW1613.31 g/mol
LogP13.49
Rot. Bonds22

About 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide

3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (PubChem CID 87362839) has the molecular formula C79H101Cl3N12O12S3 and a molecular weight of 1613.31 g/mol. Its IUPAC name is 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
PubChem CID87362839
Molecular FormulaC79H101Cl3N12O12S3
Molecular Weight1613.31 g/mol
Exact Mass1610.59
IUPAC Name3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide
SMILESCN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CC1.CN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1.C[C@H](NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1
InChIInChI=1S/C28H37ClN4O4S.C27H35ClN4O4S.C24H29ClN4O4S/c1-19(21-7-4-3-5-8-21)31-26(34)15-20-11-13-33(14-12-20)27-25(17-24(18-30-27)38(2,36)37)32-28(35)22-9-6-10-23(29)16-22;1-31(22-9-4-3-5-10-22)25(33)15-19-11-13-32(14-12-19)26-24(17-23(18-29-26)37(2,35)36)30-27(34)20-7-6-8-21(28)16-20;1-28(19-6-7-19)22(30)12-16-8-10-29(11-9-16)23-21(14-20(15-26-23)34(2,32)33)27-24(31)17-4-3-5-18(25)13-17/h6,9-10,16-21H,3-5,7-8,11-15H2,1-2H3,(H,31,34)(H,32,35);6-8,16-19,22H,3-5,9-15H2,1-2H3,(H,30,34);3-5,13-16,19H,6-12H2,1-2H3,(H,27,31)/t19-;;/m0../s1
InChIKeyLLAOFFVZIWYNNG-TXEPZDRESA-N
XLogP13.49
TPSA307.83 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.31
LogP ≤ 513.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide (CID 87362839) is 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is CN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CC1.CN(C(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1.C[C@H](NC(=O)CC1CCN(c2ncc(S(C)(=O)=O)cc2NC(=O)c2cccc(Cl)c2)CC1)C1CCCCC1.
What is the InChIKey of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
The InChIKey is LLAOFFVZIWYNNG-TXEPZDRESA-N. The full InChI is InChI=1S/C28H37ClN4O4S.C27H35ClN4O4S.C24H29ClN4O4S/c1-19(21-7-4-3-5-8-21)31-26(34)15-20-11-13-33(14-12-20)27-25(17-24(18-30-27)38(2,36)37)32-28(35)22-9-6-10-23(29)16-22;1-31(22-9-4-3-5-10-22)25(33)15-19-11-13-32(14-12-19)26-24(17-23(18-29-26)37(2,35)36)30-27(34)20-7-6-8-21(28)16-20;1-28(19-6-7-19)22(30)12-16-8-10-29(11-9-16)23-21(14-20(15-26-23)34(2,32)33)27-24(31)17-4-3-5-18(25)13-17/h6,9-10,16-21H,3-5,7-8,11-15H2,1-2H3,(H,31,34)(H,32,35);6-8,16-19,22H,3-5,9-15H2,1-2H3,(H,30,34);3-5,13-16,19H,6-12H2,1-2H3,(H,27,31)/t19-;;/m0../s1.
What are the key properties of 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide?
3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide has a molecular weight of 1613.31 g/mol, XLogP of 13.49, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[4-[2-[[(1S)-1-cyclohexylethyl]amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide;3-chloro-N-[2-[4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]piperidin-1-yl]-5-methylsulfonyl-3-pyridinyl]benzamide is sourced from PubChem (CID 87362839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).