N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide

C27H28ClFN2O5 — CID 90659695

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2cc(CO)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C27H28ClFN2O5/c1-27(34,25-10-17(13-32)9-22(31-25)18-5-7-21(29)20(28)11-18)15-30-26(33)19-6-8-23(24(12-19)35-2)36-14-16-3-4-16/h5-12,16,32,34H,3-4,13-15H2,1-2H3,(H,30,33)
InChIKeyAWFLDLABDDFZPC-UHFFFAOYSA-N
MW514.98 g/mol
LogP4.47
Rot. Bonds10

About N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide (PubChem CID 90659695) has the molecular formula C27H28ClFN2O5 and a molecular weight of 514.98 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
PubChem CID90659695
Molecular FormulaC27H28ClFN2O5
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(O)c2cc(CO)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C27H28ClFN2O5/c1-27(34,25-10-17(13-32)9-22(31-25)18-5-7-21(29)20(28)11-18)15-30-26(33)19-6-8-23(24(12-19)35-2)36-14-16-3-4-16/h5-12,16,32,34H,3-4,13-15H2,1-2H3,(H,30,33)
InChIKeyAWFLDLABDDFZPC-UHFFFAOYSA-N
XLogP4.47
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide (CID 90659695) is N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide is COc1cc(C(=O)NCC(C)(O)c2cc(CO)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC1CC1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
The InChIKey is AWFLDLABDDFZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5/c1-27(34,25-10-17(13-32)9-22(31-25)18-5-7-21(29)20(28)11-18)15-30-26(33)19-6-8-23(24(12-19)35-2)36-14-16-3-4-16/h5-12,16,32,34H,3-4,13-15H2,1-2H3,(H,30,33).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide has a molecular weight of 514.98 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-2-hydroxypropyl]-4-(cyclopropylmethoxy)-3-methoxybenzamide is sourced from PubChem (CID 90659695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).