N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C28H34F2N2O2 — CID 58902122

IUPACN-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CC4CCC3C4)c2)CC1
InChIInChI=1S/C28H34F2N2O2/c1-17(33)32-26(13-19-10-23(29)15-24(30)11-19)27(34)16-31-28(7-8-28)22-4-2-3-20(14-22)25-12-18-5-6-21(25)9-18/h2-4,10-11,14-15,18,21,25-27,31,34H,5-9,12-13,16H2,1H3,(H,32,33)
InChIKeyUMWAVTDJXYQHPC-UHFFFAOYSA-N
MW468.59 g/mol
LogP4.56
Rot. Bonds9

About N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 58902122) has the molecular formula C28H34F2N2O2 and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID58902122
Molecular FormulaC28H34F2N2O2
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC NameN-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CC4CCC3C4)c2)CC1
InChIInChI=1S/C28H34F2N2O2/c1-17(33)32-26(13-19-10-23(29)15-24(30)11-19)27(34)16-31-28(7-8-28)22-4-2-3-20(14-22)25-12-18-5-6-21(25)9-18/h2-4,10-11,14-15,18,21,25-27,31,34H,5-9,12-13,16H2,1H3,(H,32,33)
InChIKeyUMWAVTDJXYQHPC-UHFFFAOYSA-N
XLogP4.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 58902122) is N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(C3CC4CCC3C4)c2)CC1.
What is the InChIKey of N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is UMWAVTDJXYQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N2O2/c1-17(33)32-26(13-19-10-23(29)15-24(30)11-19)27(34)16-31-28(7-8-28)22-4-2-3-20(14-22)25-12-18-5-6-21(25)9-18/h2-4,10-11,14-15,18,21,25-27,31,34H,5-9,12-13,16H2,1H3,(H,32,33).
What are the key properties of N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 468.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-(2-bicyclo[2.2.1]heptanyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58902122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).