4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide

C27H26F5N3O6 — CID 134323602

IUPAC4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2ccc(OC)c(-c3ccc(F)c([C@@H](C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O
InChIInChI=1S/C27H26F5N3O6/c1-14(28)17-10-15(4-6-18(17)29)24-20(39-2)8-9-22(35-24)26(38,27(30,31)32)13-34-25(37)16-5-7-19(21(11-16)40-3)41-12-23(33)36/h4-11,14,38H,12-13H2,1-3H3,(H2,33,36)(H,34,37)/t14-,26?/m1/s1
InChIKeyZBSQGKJOEKRGEZ-ZUXKRAEMSA-N
MW583.51 g/mol
LogP3.98
Rot. Bonds11

About 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide

4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide (PubChem CID 134323602) has the molecular formula C27H26F5N3O6 and a molecular weight of 583.51 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
PubChem CID134323602
Molecular FormulaC27H26F5N3O6
Molecular Weight583.51 g/mol
Exact Mass583.17
IUPAC Name4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide
SMILESCOc1cc(C(=O)NCC(O)(c2ccc(OC)c(-c3ccc(F)c([C@@H](C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O
InChIInChI=1S/C27H26F5N3O6/c1-14(28)17-10-15(4-6-18(17)29)24-20(39-2)8-9-22(35-24)26(38,27(30,31)32)13-34-25(37)16-5-7-19(21(11-16)40-3)41-12-23(33)36/h4-11,14,38H,12-13H2,1-3H3,(H2,33,36)(H,34,37)/t14-,26?/m1/s1
InChIKeyZBSQGKJOEKRGEZ-ZUXKRAEMSA-N
XLogP3.98
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide (CID 134323602) is 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide is COc1cc(C(=O)NCC(O)(c2ccc(OC)c(-c3ccc(F)c([C@@H](C)F)c3)n2)C(F)(F)F)ccc1OCC(N)=O.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?
The InChIKey is ZBSQGKJOEKRGEZ-ZUXKRAEMSA-N. The full InChI is InChI=1S/C27H26F5N3O6/c1-14(28)17-10-15(4-6-18(17)29)24-20(39-2)8-9-22(35-24)26(38,27(30,31)32)13-34-25(37)16-5-7-19(21(11-16)40-3)41-12-23(33)36/h4-11,14,38H,12-13H2,1-3H3,(H2,33,36)(H,34,37)/t14-,26?/m1/s1.
What are the key properties of 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide?
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide has a molecular weight of 583.51 g/mol, XLogP of 3.98, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3,3,3-trifluoro-2-[6-[4-fluoro-3-[(1R)-1-fluoroethyl]phenyl]-5-methoxy-2-pyridinyl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 134323602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).