5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

C23H19ClF4N2O5 — CID 162720962

IUPAC5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1ccnc(OC[C@@H](O)CO)c1
InChIInChI=1S/C23H19ClF4N2O5/c1-12-6-13(25)2-3-19(12)35-20-9-17(23(26,27)28)18(24)8-16(20)22(33)30-14-4-5-29-21(7-14)34-11-15(32)10-31/h2-9,15,31-32H,10-11H2,1H3,(H,29,30,33)/t15-/m0/s1
InChIKeyBVUIFIBGHGTJFI-HNNXBMFYSA-N
MW514.86 g/mol
LogP4.98
Rot. Bonds8

About 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide

5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (PubChem CID 162720962) has the molecular formula C23H19ClF4N2O5 and a molecular weight of 514.86 g/mol. Its IUPAC name is 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
PubChem CID162720962
Molecular FormulaC23H19ClF4N2O5
Molecular Weight514.86 g/mol
Exact Mass514.09
IUPAC Name5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1ccnc(OC[C@@H](O)CO)c1
InChIInChI=1S/C23H19ClF4N2O5/c1-12-6-13(25)2-3-19(12)35-20-9-17(23(26,27)28)18(24)8-16(20)22(33)30-14-4-5-29-21(7-14)34-11-15(32)10-31/h2-9,15,31-32H,10-11H2,1H3,(H,29,30,33)/t15-/m0/s1
InChIKeyBVUIFIBGHGTJFI-HNNXBMFYSA-N
XLogP4.98
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.86
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide (CID 162720962) is 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1ccnc(OC[C@@H](O)CO)c1.
What is the InChIKey of 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
The InChIKey is BVUIFIBGHGTJFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19ClF4N2O5/c1-12-6-13(25)2-3-19(12)35-20-9-17(23(26,27)28)18(24)8-16(20)22(33)30-14-4-5-29-21(7-14)34-11-15(32)10-31/h2-9,15,31-32H,10-11H2,1H3,(H,29,30,33)/t15-/m0/s1.
What are the key properties of 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide?
5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide has a molecular weight of 514.86 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162720962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).