N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

C25H28F5N5O3 — CID 45487036

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESCc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c(=O)[nH]n1
InChIInChI=1S/C25H28F5N5O3/c1-14-11-18(22(36)33-32-14)15-7-9-34(10-8-15)24(38)31-20-6-5-16(17-3-2-4-19(26)21(17)27)12-35(23(20)37)13-25(28,29)30/h2-4,11,15-16,20H,5-10,12-13H2,1H3,(H,31,38)(H,33,36)/t16-,20-/m1/s1
InChIKeyZEMAGZGUDVMJNC-OXQOHEQNSA-N
MW541.52 g/mol
LogP3.58
Rot. Bonds4

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (PubChem CID 45487036) has the molecular formula C25H28F5N5O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
PubChem CID45487036
Molecular FormulaC25H28F5N5O3
Molecular Weight541.52 g/mol
Exact Mass541.21
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide
SMILESCc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c(=O)[nH]n1
InChIInChI=1S/C25H28F5N5O3/c1-14-11-18(22(36)33-32-14)15-7-9-34(10-8-15)24(38)31-20-6-5-16(17-3-2-4-19(26)21(17)27)12-35(23(20)37)13-25(28,29)30/h2-4,11,15-16,20H,5-10,12-13H2,1H3,(H,31,38)(H,33,36)/t16-,20-/m1/s1
InChIKeyZEMAGZGUDVMJNC-OXQOHEQNSA-N
XLogP3.58
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 53.58
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-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide (CID 45487036) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-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-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is Cc1cc(C2CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c(=O)[nH]n1.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
The InChIKey is ZEMAGZGUDVMJNC-OXQOHEQNSA-N. The full InChI is InChI=1S/C25H28F5N5O3/c1-14-11-18(22(36)33-32-14)15-7-9-34(10-8-15)24(38)31-20-6-5-16(17-3-2-4-19(26)21(17)27)12-35(23(20)37)13-25(28,29)30/h2-4,11,15-16,20H,5-10,12-13H2,1H3,(H,31,38)(H,33,36)/t16-,20-/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-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide has a molecular weight of 541.52 g/mol, XLogP of 3.58, 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-(3-methyl-6-oxo-1H-pyridazin-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 45487036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).