N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H27N3O3 — CID 118473404

IUPACN-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC4CC4)cc3C#N)C2)cc1
InChIInChI=1S/C24H27N3O3/c1-16(26-17(2)28)18-3-5-20(6-4-18)30-23-11-12-27(15-23)24-10-9-22(13-19(24)14-25)29-21-7-8-21/h3-6,9-10,13,16,21,23H,7-8,11-12,15H2,1-2H3,(H,26,28)/t16-,23?/m0/s1
InChIKeyLQIBCYNVDIAOHP-GZWBLTSWSA-N
MW405.50 g/mol
LogP3.95
Rot. Bonds7

About N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473404) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473404
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC4CC4)cc3C#N)C2)cc1
InChIInChI=1S/C24H27N3O3/c1-16(26-17(2)28)18-3-5-20(6-4-18)30-23-11-12-27(15-23)24-10-9-22(13-19(24)14-25)29-21-7-8-21/h3-6,9-10,13,16,21,23H,7-8,11-12,15H2,1-2H3,(H,26,28)/t16-,23?/m0/s1
InChIKeyLQIBCYNVDIAOHP-GZWBLTSWSA-N
XLogP3.95
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473417
N-[(1S)-1-[4-[1-(2-methyl-4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473440
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473436
N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 118473246
N-[1-[4-[1-[2-fluoro-4-(oxolan-3-yloxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123701770
N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473329
N-[(1S)-1-[4-[1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301768
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[(1S)-1-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473386
N-[1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123718547
N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123772776

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473404) is N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC4CC4)cc3C#N)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is LQIBCYNVDIAOHP-GZWBLTSWSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(26-17(2)28)18-3-5-20(6-4-18)30-23-11-12-27(15-23)24-10-9-22(13-19(24)14-25)29-21-7-8-21/h3-6,9-10,13,16,21,23H,7-8,11-12,15H2,1-2H3,(H,26,28)/t16-,23?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 405.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).