N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide

C33H55F2N5O4S — CID 59780716

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCOCCN1CCN(CC(=O)N(CC(C)C)C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C33H55F2N5O4S/c1-26(2)24-40(33(41)25-38-17-15-37(16-18-38)19-20-44-3)31-7-10-36(11-8-31)12-9-32(28-21-29(34)23-30(35)22-28)27-5-13-39(14-6-27)45(4,42)43/h21-23,26-27,31-32H,5-20,24-25H2,1-4H3/t32-/m1/s1
InChIKeySEJWLTYBMWJJBU-JGCGQSQUSA-N
MW655.90 g/mol
LogP3.32
Rot. Bonds14

About N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 59780716) has the molecular formula C33H55F2N5O4S and a molecular weight of 655.90 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID59780716
Molecular FormulaC33H55F2N5O4S
Molecular Weight655.90 g/mol
Exact Mass655.39
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCOCCN1CCN(CC(=O)N(CC(C)C)C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1
InChIInChI=1S/C33H55F2N5O4S/c1-26(2)24-40(33(41)25-38-17-15-37(16-18-38)19-20-44-3)31-7-10-36(11-8-31)12-9-32(28-21-29(34)23-30(35)22-28)27-5-13-39(14-6-27)45(4,42)43/h21-23,26-27,31-32H,5-20,24-25H2,1-4H3/t32-/m1/s1
InChIKeySEJWLTYBMWJJBU-JGCGQSQUSA-N
XLogP3.32
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.90
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide (CID 59780716) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide is COCCN1CCN(CC(=O)N(CC(C)C)C2CCN(CC[C@@H](c3cc(F)cc(F)c3)C3CCN(S(C)(=O)=O)CC3)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is SEJWLTYBMWJJBU-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H55F2N5O4S/c1-26(2)24-40(33(41)25-38-17-15-37(16-18-38)19-20-44-3)31-7-10-36(11-8-31)12-9-32(28-21-29(34)23-30(35)22-28)27-5-13-39(14-6-27)45(4,42)43/h21-23,26-27,31-32H,5-20,24-25H2,1-4H3/t32-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 655.90 g/mol, XLogP of 3.32, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 59780716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).