N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

C29H31F4N3O6 — CID 90062024

IUPACN-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C29H31F4N3O6/c1-40-24-11-9-22(35-26(24)17-6-8-20(30)19(15-17)29(31,32)33)27(38)21(5-3-4-12-34)36-28(39)18-7-10-23(42-14-13-37)25(16-18)41-2/h6-11,15-16,21,37H,3-5,12-14,34H2,1-2H3,(H,36,39)/t21-/m1/s1
InChIKeyKGBBTDYCIAQWDT-OAQYLSRUSA-N
MW593.57 g/mol
LogP4.41
Rot. Bonds14

About N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide

N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (PubChem CID 90062024) has the molecular formula C29H31F4N3O6 and a molecular weight of 593.57 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
PubChem CID90062024
Molecular FormulaC29H31F4N3O6
Molecular Weight593.57 g/mol
Exact Mass593.21
IUPAC NameN-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/C29H31F4N3O6/c1-40-24-11-9-22(35-26(24)17-6-8-20(30)19(15-17)29(31,32)33)27(38)21(5-3-4-12-34)36-28(39)18-7-10-23(42-14-13-37)25(16-18)41-2/h6-11,15-16,21,37H,3-5,12-14,34H2,1-2H3,(H,36,39)/t21-/m1/s1
InChIKeyKGBBTDYCIAQWDT-OAQYLSRUSA-N
XLogP4.41
TPSA133.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The IUPAC name of N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide (CID 90062024) is N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is COc1cc(C(=O)N[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.
What is the InChIKey of N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
The InChIKey is KGBBTDYCIAQWDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31F4N3O6/c1-40-24-11-9-22(35-26(24)17-6-8-20(30)19(15-17)29(31,32)33)27(38)21(5-3-4-12-34)36-28(39)18-7-10-23(42-14-13-37)25(16-18)41-2/h6-11,15-16,21,37H,3-5,12-14,34H2,1-2H3,(H,36,39)/t21-/m1/s1.
What are the key properties of N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide?
N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide has a molecular weight of 593.57 g/mol, XLogP of 4.41, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-amino-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-1-oxohexan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90062024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).