N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

C28H28F5N5O3 — CID 11548734

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIInChI=1S/C28H28F5N5O3/c29-20-8-4-7-19(22(20)30)18-9-10-21(24(39)38(15-18)16-28(31,32)33)34-26(41)37-13-11-27(12-14-37)25(40)35-23(36-27)17-5-2-1-3-6-17/h1-8,18,21H,9-16H2,(H,34,41)(H,35,36,40)/t18-,21-/m1/s1
InChIKeyMVAQCRCFWCLMTI-WIYYLYMNSA-N
MW577.55 g/mol
LogP3.72
Rot. Bonds4

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide (PubChem CID 11548734) has the molecular formula C28H28F5N5O3 and a molecular weight of 577.55 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
PubChem CID11548734
Molecular FormulaC28H28F5N5O3
Molecular Weight577.55 g/mol
Exact Mass577.21
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)N=C(c1ccccc1)NC2=O
InChIInChI=1S/C28H28F5N5O3/c29-20-8-4-7-19(22(20)30)18-9-10-21(24(39)38(15-18)16-28(31,32)33)34-26(41)37-13-11-27(12-14-37)25(40)35-23(36-27)17-5-2-1-3-6-17/h1-8,18,21H,9-16H2,(H,34,41)(H,35,36,40)/t18-,21-/m1/s1
InChIKeyMVAQCRCFWCLMTI-WIYYLYMNSA-N
XLogP3.72
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide (CID 11548734) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC2(CC1)N=C(c1ccccc1)NC2=O.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
The InChIKey is MVAQCRCFWCLMTI-WIYYLYMNSA-N. The full InChI is InChI=1S/C28H28F5N5O3/c29-20-8-4-7-19(22(20)30)18-9-10-21(24(39)38(15-18)16-28(31,32)33)34-26(41)37-13-11-27(12-14-37)25(40)35-23(36-27)17-5-2-1-3-6-17/h1-8,18,21H,9-16H2,(H,34,41)(H,35,36,40)/t18-,21-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide has a molecular weight of 577.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide is sourced from PubChem (CID 11548734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).