N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide

C26H25ClF4N2O5 — CID 123829576

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C26H25ClF4N2O5/c1-14(34)13-38-21-8-5-16(11-23(21)37-3)25(35)32-12-17(26(29,30)31)20-7-9-22(36-2)24(33-20)15-4-6-19(28)18(27)10-15/h4-11,14,17,34H,12-13H2,1-3H3,(H,32,35)
InChIKeyONFLSFRCBLHJDU-UHFFFAOYSA-N
MW556.94 g/mol
LogP5.39
Rot. Bonds10

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide (PubChem CID 123829576) has the molecular formula C26H25ClF4N2O5 and a molecular weight of 556.94 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
PubChem CID123829576
Molecular FormulaC26H25ClF4N2O5
Molecular Weight556.94 g/mol
Exact Mass556.14
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(C)O
InChIInChI=1S/C26H25ClF4N2O5/c1-14(34)13-38-21-8-5-16(11-23(21)37-3)25(35)32-12-17(26(29,30)31)20-7-9-22(36-2)24(33-20)15-4-6-19(28)18(27)10-15/h4-11,14,17,34H,12-13H2,1-3H3,(H,32,35)
InChIKeyONFLSFRCBLHJDU-UHFFFAOYSA-N
XLogP5.39
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 144795788
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-[(2R)-2-hydroxypropoxy]-3-methoxybenzamide
CID 139444089
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2,2-difluoroethoxy)-3-methoxybenzamide
CID 90062071
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxypropyl]-4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzamide
CID 134323449
N-[2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 131981947
4-(2-hydroxypropoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-(4-fluoro-3-iodophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
CID 134323026
4-(cyclopropylmethoxy)-N-[2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-3-methoxybenzamide
CID 144580146
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 123848505
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2,3-dihydroxypropyl]-4-(3-hydroxypropoxy)-3-methoxybenzamide
CID 123645246
2-bromo-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanol
CID 90061819
N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062239
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[3-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]-1,1,1-trifluoropropan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139444328

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide (CID 123829576) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)C(F)(F)F)ccc1OCC(C)O.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
The InChIKey is ONFLSFRCBLHJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N2O5/c1-14(34)13-38-21-8-5-16(11-23(21)37-3)25(35)32-12-17(26(29,30)31)20-7-9-22(36-2)24(33-20)15-4-6-19(28)18(27)10-15/h4-11,14,17,34H,12-13H2,1-3H3,(H,32,35).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide has a molecular weight of 556.94 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide is sourced from PubChem (CID 123829576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).