N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide

C19H12F6N2O2 — CID 89310465

IUPACN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccoc1
InChIInChI=1S/C19H12F6N2O2/c20-18(21,22)13-5-3-11(4-6-13)15(27-17(28)12-7-9-29-10-12)16-14(19(23,24)25)2-1-8-26-16/h1-10,15H,(H,27,28)/t15-/m0/s1
InChIKeyCMHDTPNYYGZECA-HNNXBMFYSA-N
MW414.31 g/mol
LogP5.23
Rot. Bonds4

About N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide

N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide (PubChem CID 89310465) has the molecular formula C19H12F6N2O2 and a molecular weight of 414.31 g/mol. Its IUPAC name is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide
PubChem CID89310465
Molecular FormulaC19H12F6N2O2
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC NameN-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccoc1
InChIInChI=1S/C19H12F6N2O2/c20-18(21,22)13-5-3-11(4-6-13)15(27-17(28)12-7-9-29-10-12)16-14(19(23,24)25)2-1-8-26-16/h1-10,15H,(H,27,28)/t15-/m0/s1
InChIKeyCMHDTPNYYGZECA-HNNXBMFYSA-N
XLogP5.23
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.31
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide?
The IUPAC name of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide (CID 89310465) is N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide?
The canonical SMILES for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide is O=C(N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1ccoc1.
What is the InChIKey of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide?
The InChIKey is CMHDTPNYYGZECA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H12F6N2O2/c20-18(21,22)13-5-3-11(4-6-13)15(27-17(28)12-7-9-29-10-12)16-14(19(23,24)25)2-1-8-26-16/h1-10,15H,(H,27,28)/t15-/m0/s1.
What are the key properties of N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide?
N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide has a molecular weight of 414.31 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]furan-3-carboxamide is sourced from PubChem (CID 89310465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).