N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

C32H44F2N2O5S2 — CID 71451877

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCC(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C32H44F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-6,9-10,20-22,24,28,30-31H,4,7-8,11-19H2,1-3H3/t24?,30?,31-/m1/s1
InChIKeyAESXAJXKMUNYJP-ZWFIUULVSA-N
MW638.84 g/mol
LogP5.00
Rot. Bonds11

About N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 71451877) has the molecular formula C32H44F2N2O5S2 and a molecular weight of 638.84 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID71451877
Molecular FormulaC32H44F2N2O5S2
Molecular Weight638.84 g/mol
Exact Mass638.27
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCC(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C32H44F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-6,9-10,20-22,24,28,30-31H,4,7-8,11-19H2,1-3H3/t24?,30?,31-/m1/s1
InChIKeyAESXAJXKMUNYJP-ZWFIUULVSA-N
XLogP5.00
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 71451877) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCC(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is AESXAJXKMUNYJP-ZWFIUULVSA-N. The full InChI is InChI=1S/C32H44F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-6,9-10,20-22,24,28,30-31H,4,7-8,11-19H2,1-3H3/t24?,30?,31-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 638.84 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 71451877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).