3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C34H41F2N5O3S — CID 67359829

IUPAC3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3CCCN3)cc(N3CCC(F)(F)CC3)c2)n1
InChIInChI=1S/C34H41F2N5O3S/c1-22-21-45-32(38-22)29-10-6-14-41(29)33(44)25-18-24(19-26(20-25)40-15-11-34(35,36)12-16-40)31(43)39-28(17-23-7-3-2-4-8-23)30(42)27-9-5-13-37-27/h2-4,7-8,18-21,27-30,37,42H,5-6,9-17H2,1H3,(H,39,43)/t27-,28+,29-,30-/m1/s1
InChIKeyKEVSDRKZUWWAJP-GOGZTAQTSA-N
MW637.80 g/mol
LogP5.12
Rot. Bonds9

About 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 67359829) has the molecular formula C34H41F2N5O3S and a molecular weight of 637.80 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID67359829
Molecular FormulaC34H41F2N5O3S
Molecular Weight637.80 g/mol
Exact Mass637.29
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3CCCN3)cc(N3CCC(F)(F)CC3)c2)n1
InChIInChI=1S/C34H41F2N5O3S/c1-22-21-45-32(38-22)29-10-6-14-41(29)33(44)25-18-24(19-26(20-25)40-15-11-34(35,36)12-16-40)31(43)39-28(17-23-7-3-2-4-8-23)30(42)27-9-5-13-37-27/h2-4,7-8,18-21,27-30,37,42H,5-6,9-17H2,1H3,(H,39,43)/t27-,28+,29-,30-/m1/s1
InChIKeyKEVSDRKZUWWAJP-GOGZTAQTSA-N
XLogP5.12
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 67359829) is 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)[C@H]3CCCN3)cc(N3CCC(F)(F)CC3)c2)n1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is KEVSDRKZUWWAJP-GOGZTAQTSA-N. The full InChI is InChI=1S/C34H41F2N5O3S/c1-22-21-45-32(38-22)29-10-6-14-41(29)33(44)25-18-24(19-26(20-25)40-15-11-34(35,36)12-16-40)31(43)39-28(17-23-7-3-2-4-8-23)30(42)27-9-5-13-37-27/h2-4,7-8,18-21,27-30,37,42H,5-6,9-17H2,1H3,(H,39,43)/t27-,28+,29-,30-/m1/s1.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 637.80 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R)-pyrrolidin-2-yl]propan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 67359829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).