N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide

C31H42F2N2O3 — CID 58802663

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@H]2C3CC[C@@](C)(C2O)C3(C)C)c1
InChIInChI=1S/C31H42F2N2O3/c1-5-19-7-6-8-20(11-19)17-34-18-27(36)26(14-21-12-22(32)15-23(33)13-21)35-28(37)16-24-25-9-10-31(4,29(24)38)30(25,2)3/h6-8,11-13,15,24-27,29,34,36,38H,5,9-10,14,16-18H2,1-4H3,(H,35,37)/t24-,25?,26-,27+,29?,31-/m0/s1
InChIKeyLBTZKHFKWAPMJR-RLMQYOTLSA-N
MW528.68 g/mol
LogP4.53
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 58802663) has the molecular formula C31H42F2N2O3 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID58802663
Molecular FormulaC31H42F2N2O3
Molecular Weight528.68 g/mol
Exact Mass528.32
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@H]2C3CC[C@@](C)(C2O)C3(C)C)c1
InChIInChI=1S/C31H42F2N2O3/c1-5-19-7-6-8-20(11-19)17-34-18-27(36)26(14-21-12-22(32)15-23(33)13-21)35-28(37)16-24-25-9-10-31(4,29(24)38)30(25,2)3/h6-8,11-13,15,24-27,29,34,36,38H,5,9-10,14,16-18H2,1-4H3,(H,35,37)/t24-,25?,26-,27+,29?,31-/m0/s1
InChIKeyLBTZKHFKWAPMJR-RLMQYOTLSA-N
XLogP4.53
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]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)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide (CID 58802663) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is CCc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C[C@H]2C3CC[C@@](C)(C2O)C3(C)C)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is LBTZKHFKWAPMJR-RLMQYOTLSA-N. The full InChI is InChI=1S/C31H42F2N2O3/c1-5-19-7-6-8-20(11-19)17-34-18-27(36)26(14-21-12-22(32)15-23(33)13-21)35-28(37)16-24-25-9-10-31(4,29(24)38)30(25,2)3/h6-8,11-13,15,24-27,29,34,36,38H,5,9-10,14,16-18H2,1-4H3,(H,35,37)/t24-,25?,26-,27+,29?,31-/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 528.68 g/mol, XLogP of 4.53, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[(2S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 58802663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).