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

C31H43F2N3O5S2 — CID 59780692

IUPACN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-9-17-35(18-10-23)43(3,40)41)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-5-7-29(8-6-24)42(2,38)39/h5-8,20-23,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
InChIKeyWGBJDPNRUMTUED-SSEXGKCCSA-N
MW639.83 g/mol
LogP4.26
Rot. Bonds11

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

N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide (PubChem CID 59780692) has the molecular formula C31H43F2N3O5S2 and a molecular weight of 639.83 g/mol. Its IUPAC name is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
PubChem CID59780692
Molecular FormulaC31H43F2N3O5S2
Molecular Weight639.83 g/mol
Exact Mass639.26
IUPAC NameN-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-9-17-35(18-10-23)43(3,40)41)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-5-7-29(8-6-24)42(2,38)39/h5-8,20-23,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
InChIKeyWGBJDPNRUMTUED-SSEXGKCCSA-N
XLogP4.26
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.83
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Azd-5672
CID 16007088
(R)-N-ethyl-N-(1-(3-(3-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 9916998
n-(1-{(3r)-3-(3,5-Difluorophenyl)-3-[1-(methylsulfonyl)piperidin-4-yl]propyl}piperidin-4-yl)-n-ethyl-2-[4-(methylsulfonyl)phenyl]acetamide
CID 11614352
(S)-N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 16073660
N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
CID 11635721
(S)-N-ethyl-N-(1-(3-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 16073661
(4R,5R)-5-Amino-1-(4-(methylsulfonyl)phenethyl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 16202787
N-ethyl-N-[1-[(3R)-3-(3-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 57391721
N-[1-[(3R)-3-(3-chlorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57391722
N-ethyl-2-(4-methylsulfonylphenyl)-N-[1-[(3R)-3-phenyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]propyl]piperidin-4-yl]acetamide
CID 57396950
N-[1-[(3R)-3-(3-chloro-5-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57396952
N-[1-[(3R)-3-(3,5-dimethylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 57396953

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide (CID 59780692) is N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide is CCN(C(=O)CC1CCN(S(C)(=O)=O)CC1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is WGBJDPNRUMTUED-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-9-17-35(18-10-23)43(3,40)41)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-5-7-29(8-6-24)42(2,38)39/h5-8,20-23,28,30H,4,9-19H2,1-3H3/t30-/m1/s1.
What are the key properties of N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide?
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 639.83 g/mol, XLogP of 4.26, 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-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(1-methylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 59780692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).