N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C30H40F2N2O3 — CID 58591393

IUPACN-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2ccc(C(C)=O)c(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C30H40F2N2O3/c1-19(35)25-10-9-22(16-26(25)29(3,4)5)30(11-7-6-8-12-30)33-18-28(37)27(34-20(2)36)15-21-13-23(31)17-24(32)14-21/h9-10,13-14,16-17,27-28,33,37H,6-8,11-12,15,18H2,1-5H3,(H,34,36)
InChIKeyCWXHHWREWAFRLG-UHFFFAOYSA-N
MW514.66 g/mol
LogP5.32
Rot. Bonds9

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

N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 58591393) has the molecular formula C30H40F2N2O3 and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID58591393
Molecular FormulaC30H40F2N2O3
Molecular Weight514.66 g/mol
Exact Mass514.30
IUPAC NameN-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2ccc(C(C)=O)c(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C30H40F2N2O3/c1-19(35)25-10-9-22(16-26(25)29(3,4)5)30(11-7-6-8-12-30)33-18-28(37)27(34-20(2)36)15-21-13-23(31)17-24(32)14-21/h9-10,13-14,16-17,27-28,33,37H,6-8,11-12,15,18H2,1-5H3,(H,34,36)
InChIKeyCWXHHWREWAFRLG-UHFFFAOYSA-N
XLogP5.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 58591393) is N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2ccc(C(C)=O)c(C(C)(C)C)c2)CCCCC1.
What is the InChIKey of N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is CWXHHWREWAFRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N2O3/c1-19(35)25-10-9-22(16-26(25)29(3,4)5)30(11-7-6-8-12-30)33-18-28(37)27(34-20(2)36)15-21-13-23(31)17-24(32)14-21/h9-10,13-14,16-17,27-28,33,37H,6-8,11-12,15,18H2,1-5H3,(H,34,36).
What are the key properties of N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 514.66 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(4-acetyl-3-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58591393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).