N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide

C25H32F2N2O2 — CID 10048332

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCC2)c1
InChIInChI=1S/C25H32F2N2O2/c1-3-18-7-6-8-20(11-18)25(9-4-5-10-25)28-16-24(31)23(29-17(2)30)14-19-12-21(26)15-22(27)13-19/h6-8,11-13,15,23-24,28,31H,3-5,9-10,14,16H2,1-2H3,(H,29,30)/t23-,24+/m0/s1
InChIKeyOQLAHBUAMAXNIT-BJKOFHAPSA-N
MW430.54 g/mol
LogP3.99
Rot. Bonds9

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

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 10048332) has the molecular formula C25H32F2N2O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID10048332
Molecular FormulaC25H32F2N2O2
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCC2)c1
InChIInChI=1S/C25H32F2N2O2/c1-3-18-7-6-8-20(11-18)25(9-4-5-10-25)28-16-24(31)23(29-17(2)30)14-19-12-21(26)15-22(27)13-19/h6-8,11-13,15,23-24,28,31H,3-5,9-10,14,16H2,1-2H3,(H,29,30)/t23-,24+/m0/s1
InChIKeyOQLAHBUAMAXNIT-BJKOFHAPSA-N
XLogP3.99
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 10048332) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide is CCc1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCC2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is OQLAHBUAMAXNIT-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H32F2N2O2/c1-3-18-7-6-8-20(11-18)25(9-4-5-10-25)28-16-24(31)23(29-17(2)30)14-19-12-21(26)15-22(27)13-19/h6-8,11-13,15,23-24,28,31H,3-5,9-10,14,16H2,1-2H3,(H,29,30)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 430.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopentyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 10048332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).