carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide

C27H21F5N4O5 — CID 71144384

IUPACcarbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide
SMILESNC(=O)O.O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(OCc2ccccc2)nc1
InChIInChI=1S/C26H18F5N3O3.CH3NO2/c27-19-7-4-12-32-24(19)23(17-8-10-21(20(28)13-17)37-26(29,30)31)34-25(35)18-9-11-22(33-14-18)36-15-16-5-2-1-3-6-16;2-1(3)4/h1-14,23H,15H2,(H,34,35);2H2,(H,3,4)
InChIKeyMKKQUBUMXYBOFV-UHFFFAOYSA-N
MW576.48 g/mol
LogP5.37
Rot. Bonds8

About carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide

carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide (PubChem CID 71144384) has the molecular formula C27H21F5N4O5 and a molecular weight of 576.48 g/mol. Its IUPAC name is carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide.

Molecular Properties

Compound Namecarbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide
PubChem CID71144384
Molecular FormulaC27H21F5N4O5
Molecular Weight576.48 g/mol
Exact Mass576.14
IUPAC Namecarbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide
SMILESNC(=O)O.O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(OCc2ccccc2)nc1
InChIInChI=1S/C26H18F5N3O3.CH3NO2/c27-19-7-4-12-32-24(19)23(17-8-10-21(20(28)13-17)37-26(29,30)31)34-25(35)18-9-11-22(33-14-18)36-15-16-5-2-1-3-6-16;2-1(3)4/h1-14,23H,15H2,(H,34,35);2H2,(H,3,4)
InChIKeyMKKQUBUMXYBOFV-UHFFFAOYSA-N
XLogP5.37
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.48
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide?
The IUPAC name of carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide (CID 71144384) is carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide.
What is the SMILES notation for carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide?
The canonical SMILES for carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide is NC(=O)O.O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc(OCc2ccccc2)nc1.
What is the InChIKey of carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide?
The InChIKey is MKKQUBUMXYBOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F5N3O3.CH3NO2/c27-19-7-4-12-32-24(19)23(17-8-10-21(20(28)13-17)37-26(29,30)31)34-25(35)18-9-11-22(33-14-18)36-15-16-5-2-1-3-6-16;2-1(3)4/h1-14,23H,15H2,(H,34,35);2H2,(H,3,4).
What are the key properties of carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide?
carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide has a molecular weight of 576.48 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide is sourced from PubChem (CID 71144384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).