N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C21H25F2N3O3 — CID 90302147

IUPACN-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC(F)F)cn3)C2)cc1
InChIInChI=1S/C21H25F2N3O3/c1-14(25-15(2)27)16-3-5-17(6-4-16)29-19-9-10-26(12-19)21-8-7-18(11-24-21)28-13-20(22)23/h3-8,11,14,19-20H,9-10,12-13H2,1-2H3,(H,25,27)/t14-,19+/m0/s1
InChIKeyVFMUQKAMJMJNTN-IFXJQAMLSA-N
MW405.45 g/mol
LogP3.58
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90302147) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90302147
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC(F)F)cn3)C2)cc1
InChIInChI=1S/C21H25F2N3O3/c1-14(25-15(2)27)16-3-5-17(6-4-16)29-19-9-10-26(12-19)21-8-7-18(11-24-21)28-13-20(22)23/h3-8,11,14,19-20H,9-10,12-13H2,1-2H3,(H,25,27)/t14-,19+/m0/s1
InChIKeyVFMUQKAMJMJNTN-IFXJQAMLSA-N
XLogP3.58
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90302147) is N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC(F)F)cn3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is VFMUQKAMJMJNTN-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-14(25-15(2)27)16-3-5-17(6-4-16)29-19-9-10-26(12-19)21-8-7-18(11-24-21)28-13-20(22)23/h3-8,11,14,19-20H,9-10,12-13H2,1-2H3,(H,25,27)/t14-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 405.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-(2,2-difluoroethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90302147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).