3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide

C34H44F2N4O5S — CID 59167969

IUPAC3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(S(=O)(=O)c3nccn3C)C2)c1
InChIInChI=1S/C34H44F2N4O5S/c1-5-10-39(11-6-2)33(43)28-15-23(3)14-26(19-28)31(41)20-27(16-24-17-29(35)21-30(36)18-24)32(42)25-8-7-12-40(22-25)46(44,45)34-37-9-13-38(34)4/h9,13-15,17-19,21,25,27,32,42H,5-8,10-12,16,20,22H2,1-4H3/t25-,27-,32-/m1/s1
InChIKeySHZYIOVBGVBTDV-ZLIYTTPCSA-N
MW658.81 g/mol
LogP5.16
Rot. Bonds14

About 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide

3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide (PubChem CID 59167969) has the molecular formula C34H44F2N4O5S and a molecular weight of 658.81 g/mol. Its IUPAC name is 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
PubChem CID59167969
Molecular FormulaC34H44F2N4O5S
Molecular Weight658.81 g/mol
Exact Mass658.30
IUPAC Name3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(S(=O)(=O)c3nccn3C)C2)c1
InChIInChI=1S/C34H44F2N4O5S/c1-5-10-39(11-6-2)33(43)28-15-23(3)14-26(19-28)31(41)20-27(16-24-17-29(35)21-30(36)18-24)32(42)25-8-7-12-40(22-25)46(44,45)34-37-9-13-38(34)4/h9,13-15,17-19,21,25,27,32,42H,5-8,10-12,16,20,22H2,1-4H3/t25-,27-,32-/m1/s1
InChIKeySHZYIOVBGVBTDV-ZLIYTTPCSA-N
XLogP5.16
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?
The IUPAC name of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide (CID 59167969) is 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide.
What is the SMILES notation for 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?
The canonical SMILES for 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(S(=O)(=O)c3nccn3C)C2)c1.
What is the InChIKey of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?
The InChIKey is SHZYIOVBGVBTDV-ZLIYTTPCSA-N. The full InChI is InChI=1S/C34H44F2N4O5S/c1-5-10-39(11-6-2)33(43)28-15-23(3)14-26(19-28)31(41)20-27(16-24-17-29(35)21-30(36)18-24)32(42)25-8-7-12-40(22-25)46(44,45)34-37-9-13-38(34)4/h9,13-15,17-19,21,25,27,32,42H,5-8,10-12,16,20,22H2,1-4H3/t25-,27-,32-/m1/s1.
What are the key properties of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?
3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide has a molecular weight of 658.81 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(1-methylimidazol-2-yl)sulfonylpiperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide is sourced from PubChem (CID 59167969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).