N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide

C29H30F2N2O3 — CID 57487351

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)C(=O)CC3)c1
InChIInChI=1S/C29H30F2N2O3/c1-2-18-4-3-5-19(10-18)16-32-17-28(35)26(13-20-11-23(30)15-24(31)12-20)33-29(36)22-7-6-21-8-9-27(34)25(21)14-22/h3-7,10-12,14-15,26,28,32,35H,2,8-9,13,16-17H2,1H3,(H,33,36)/t26-,28-/m0/s1
InChIKeyHFWQNLBFICLNJL-XCZPVHLTSA-N
MW492.57 g/mol
LogP4.15
Rot. Bonds10

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide (PubChem CID 57487351) has the molecular formula C29H30F2N2O3 and a molecular weight of 492.57 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide
PubChem CID57487351
Molecular FormulaC29H30F2N2O3
Molecular Weight492.57 g/mol
Exact Mass492.22
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)C(=O)CC3)c1
InChIInChI=1S/C29H30F2N2O3/c1-2-18-4-3-5-19(10-18)16-32-17-28(35)26(13-20-11-23(30)15-24(31)12-20)33-29(36)22-7-6-21-8-9-27(34)25(21)14-22/h3-7,10-12,14-15,26,28,32,35H,2,8-9,13,16-17H2,1H3,(H,33,36)/t26-,28-/m0/s1
InChIKeyHFWQNLBFICLNJL-XCZPVHLTSA-N
XLogP4.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide (CID 57487351) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc3c(c2)C(=O)CC3)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide?
The InChIKey is HFWQNLBFICLNJL-XCZPVHLTSA-N. The full InChI is InChI=1S/C29H30F2N2O3/c1-2-18-4-3-5-19(10-18)16-32-17-28(35)26(13-20-11-23(30)15-24(31)12-20)33-29(36)22-7-6-21-8-9-27(34)25(21)14-22/h3-7,10-12,14-15,26,28,32,35H,2,8-9,13,16-17H2,1H3,(H,33,36)/t26-,28-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-oxo-1,2-dihydroindene-5-carboxamide is sourced from PubChem (CID 57487351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).