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

C29H47F2N5O5S2 — CID 59780712

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCCN(C(=O)CN1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C29H47F2N5O5S2/c1-4-36(29(37)22-33-15-17-35(18-16-33)43(3,40)41)27-7-10-32(11-8-27)12-9-28(24-19-25(30)21-26(31)20-24)23-5-13-34(14-6-23)42(2,38)39/h19-21,23,27-28H,4-18,22H2,1-3H3/t28-/m1/s1
InChIKeyFDRJRXZQXFTWGS-MUUNZHRXSA-N
MW647.86 g/mol
LogP2.00
Rot. Bonds11

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

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide (PubChem CID 59780712) has the molecular formula C29H47F2N5O5S2 and a molecular weight of 647.86 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide
PubChem CID59780712
Molecular FormulaC29H47F2N5O5S2
Molecular Weight647.86 g/mol
Exact Mass647.30
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCCN(C(=O)CN1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C29H47F2N5O5S2/c1-4-36(29(37)22-33-15-17-35(18-16-33)43(3,40)41)27-7-10-32(11-8-27)12-9-28(24-19-25(30)21-26(31)20-24)23-5-13-34(14-6-23)42(2,38)39/h19-21,23,27-28H,4-18,22H2,1-3H3/t28-/m1/s1
InChIKeyFDRJRXZQXFTWGS-MUUNZHRXSA-N
XLogP2.00
TPSA101.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.86
LogP ≤ 52.00
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]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide (CID 59780712) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide is CCN(C(=O)CN1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is FDRJRXZQXFTWGS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H47F2N5O5S2/c1-4-36(29(37)22-33-15-17-35(18-16-33)43(3,40)41)27-7-10-32(11-8-27)12-9-28(24-19-25(30)21-26(31)20-24)23-5-13-34(14-6-23)42(2,38)39/h19-21,23,27-28H,4-18,22H2,1-3H3/t28-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 647.86 g/mol, XLogP of 2.00, 11 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]-N-ethyl-2-(4-methylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 59780712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).