N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide

C26H24F4N2O5S — CID 70663501

IUPACN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C[C@@H]1CCCO1)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H24F4N2O5S/c1-36-24-13-18(27)5-6-22(24)21-7-8-31-14-23(21)32(15-19-4-3-9-37-19)25(33)16-10-17(26(28,29)30)12-20(11-16)38(2,34)35/h5-8,10-14,19H,3-4,9,15H2,1-2H3/t19-/m0/s1
InChIKeyBYYUHWSNKJANRK-IBGZPJMESA-N
MW552.55 g/mol
LogP5.14
Rot. Bonds7

About N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide

N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide (PubChem CID 70663501) has the molecular formula C26H24F4N2O5S and a molecular weight of 552.55 g/mol. Its IUPAC name is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide
PubChem CID70663501
Molecular FormulaC26H24F4N2O5S
Molecular Weight552.55 g/mol
Exact Mass552.13
IUPAC NameN-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cc(F)ccc1-c1ccncc1N(C[C@@H]1CCCO1)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C26H24F4N2O5S/c1-36-24-13-18(27)5-6-22(24)21-7-8-31-14-23(21)32(15-19-4-3-9-37-19)25(33)16-10-17(26(28,29)30)12-20(11-16)38(2,34)35/h5-8,10-14,19H,3-4,9,15H2,1-2H3/t19-/m0/s1
InChIKeyBYYUHWSNKJANRK-IBGZPJMESA-N
XLogP5.14
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.55
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide (CID 70663501) is N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide is COc1cc(F)ccc1-c1ccncc1N(C[C@@H]1CCCO1)C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1.
What is the InChIKey of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is BYYUHWSNKJANRK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24F4N2O5S/c1-36-24-13-18(27)5-6-22(24)21-7-8-31-14-23(21)32(15-19-4-3-9-37-19)25(33)16-10-17(26(28,29)30)12-20(11-16)38(2,34)35/h5-8,10-14,19H,3-4,9,15H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide?
N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 552.55 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).