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

C25H32F2N2O2 — CID 52942524

IUPACN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)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(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C25H32F2N2O2/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-25(8-9-25)19-7-5-6-18(13-19)24(2,3)4/h5-7,10-11,13-14,22-23,28,31H,8-9,12,15H2,1-4H3,(H,29,30)/t22-,23+/m0/s1
InChIKeyPJNDAZQEJOLDIW-XZOQPEGZSA-N
MW430.54 g/mol
LogP3.95
Rot. Bonds8

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

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52942524) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52942524
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC NameN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)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(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C25H32F2N2O2/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-25(8-9-25)19-7-5-6-18(13-19)24(2,3)4/h5-7,10-11,13-14,22-23,28,31H,8-9,12,15H2,1-4H3,(H,29,30)/t22-,23+/m0/s1
InChIKeyPJNDAZQEJOLDIW-XZOQPEGZSA-N
XLogP3.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52942524) is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)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(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is PJNDAZQEJOLDIW-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H32F2N2O2/c1-16(30)29-22(12-17-10-20(26)14-21(27)11-17)23(31)15-28-25(8-9-25)19-7-5-6-18(13-19)24(2,3)4/h5-7,10-11,13-14,22-23,28,31H,8-9,12,15H2,1-4H3,(H,29,30)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 430.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52942524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).