N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide

C26H26ClFN2O5 — CID 90062141

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C26H26ClFN2O5/c1-33-23-10-8-20(30-25(23)16-5-7-19(28)18(27)11-16)21(31)13-29-26(32)17-6-9-22(24(12-17)34-2)35-14-15-3-4-15/h5-12,15,21,31H,3-4,13-14H2,1-2H3,(H,29,32)
InChIKeyKMFDNDOWSWPAAC-UHFFFAOYSA-N
MW500.95 g/mol
LogP4.81
Rot. Bonds10

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide (PubChem CID 90062141) has the molecular formula C26H26ClFN2O5 and a molecular weight of 500.95 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
PubChem CID90062141
Molecular FormulaC26H26ClFN2O5
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C26H26ClFN2O5/c1-33-23-10-8-20(30-25(23)16-5-7-19(28)18(27)11-16)21(31)13-29-26(32)17-6-9-22(24(12-17)34-2)35-14-15-3-4-15/h5-12,15,21,31H,3-4,13-14H2,1-2H3,(H,29,32)
InChIKeyKMFDNDOWSWPAAC-UHFFFAOYSA-N
XLogP4.81
TPSA89.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.95
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide (CID 90062141) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(O)c2ccc(OC)c(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
The InChIKey is KMFDNDOWSWPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O5/c1-33-23-10-8-20(30-25(23)16-5-7-19(28)18(27)11-16)21(31)13-29-26(32)17-6-9-22(24(12-17)34-2)35-14-15-3-4-15/h5-12,15,21,31H,3-4,13-14H2,1-2H3,(H,29,32).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide has a molecular weight of 500.95 g/mol, XLogP of 4.81, 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]-2-hydroxyethyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90062141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).