N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C22H29F2N3O3 — CID 52945584

IUPACN-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C22H29F2N3O3/c1-13(28)27-17(9-14-7-15(23)10-16(24)8-14)18(29)11-26-22(5-6-22)20-25-12-19(30-20)21(2,3)4/h7-8,10,12,17-18,26,29H,5-6,9,11H2,1-4H3,(H,27,28)/t17-,18+/m0/s1
InChIKeyKDSLZYKVISFOTP-ZWKOTPCHSA-N
MW421.49 g/mol
LogP2.94
Rot. Bonds8

About N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52945584) has the molecular formula C22H29F2N3O3 and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52945584
Molecular FormulaC22H29F2N3O3
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC NameN-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CC1
InChIInChI=1S/C22H29F2N3O3/c1-13(28)27-17(9-14-7-15(23)10-16(24)8-14)18(29)11-26-22(5-6-22)20-25-12-19(30-20)21(2,3)4/h7-8,10,12,17-18,26,29H,5-6,9,11H2,1-4H3,(H,27,28)/t17-,18+/m0/s1
InChIKeyKDSLZYKVISFOTP-ZWKOTPCHSA-N
XLogP2.94
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52945584) is N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ncc(C(C)(C)C)o2)CC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KDSLZYKVISFOTP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29F2N3O3/c1-13(28)27-17(9-14-7-15(23)10-16(24)8-14)18(29)11-26-22(5-6-22)20-25-12-19(30-20)21(2,3)4/h7-8,10,12,17-18,26,29H,5-6,9,11H2,1-4H3,(H,27,28)/t17-,18+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 421.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(5-tert-butyl-1,3-oxazol-2-yl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52945584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).