N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide

C23H29F2N3O2 — CID 98728851

IUPACN-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc(OC(F)F)cc1)[C@@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C23H29F2N3O2/c1-3-27(16-22(29)26-19-9-11-21(12-10-19)30-23(24)25)20-13-14-28(15-20)17(2)18-7-5-4-6-8-18/h4-12,17,20,23H,3,13-16H2,1-2H3,(H,26,29)/t17-,20-/m1/s1
InChIKeyVCWORKIBBHLLMB-YLJYHZDGSA-N
MW417.50 g/mol
LogP4.38
Rot. Bonds9

About N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide

N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide (PubChem CID 98728851) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide
PubChem CID98728851
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc(OC(F)F)cc1)[C@@H]1CCN([C@H](C)c2ccccc2)C1
InChIInChI=1S/C23H29F2N3O2/c1-3-27(16-22(29)26-19-9-11-21(12-10-19)30-23(24)25)20-13-14-28(15-20)17(2)18-7-5-4-6-8-18/h4-12,17,20,23H,3,13-16H2,1-2H3,(H,26,29)/t17-,20-/m1/s1
InChIKeyVCWORKIBBHLLMB-YLJYHZDGSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 56526240
N-(2-cyanoethyl)-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide
CID 98755711
3-[ethyl-[1-(1-phenylethyl)pyrrolidin-3-yl]amino]-N-(2-fluorophenyl)propanamide
CID 56526257
2-[benzyl(1-cyclopropylethyl)amino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 46402667
N-[4-(difluoromethoxy)phenyl]-3,3-diphenylpropanamide
CID 7941321
N-ethyl-2-methoxy-N-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]acetamide
CID 98753200
[1-[1-[4-(difluoromethoxy)phenyl]ethyl]piperidin-4-yl]methanol
CID 47524579
4-[1-[3-(diethylamino)pyrrolidin-1-yl]ethyl]phenol
CID 82979936
(2S,3S)-N-[4-(difluoromethoxy)phenyl]-3-methyl-2-phenylpentanamide
CID 8502612
N-[4-[[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamoyl]amino]-2-methoxyphenyl]acetamide
CID 98773798
N-[4-[[ethyl-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]carbamoyl]amino]-2-methoxyphenyl]acetamide
CID 96537032
N-[4-(difluoromethoxy)phenyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114132

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide (CID 98728851) is N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide is CCN(CC(=O)Nc1ccc(OC(F)F)cc1)[C@@H]1CCN([C@H](C)c2ccccc2)C1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide?
The InChIKey is VCWORKIBBHLLMB-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c1-3-27(16-22(29)26-19-9-11-21(12-10-19)30-23(24)25)20-13-14-28(15-20)17(2)18-7-5-4-6-8-18/h4-12,17,20,23H,3,13-16H2,1-2H3,(H,26,29)/t17-,20-/m1/s1.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide?
N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide has a molecular weight of 417.50 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-2-[ethyl-[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]acetamide is sourced from PubChem (CID 98728851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).