N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide

C32H35F3N4O5 — CID 174978630

IUPACN-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide
SMILESC#CCOC[C@H]1C[C@@H](OC2=NC(C)=C(c3cccnc3)CC2(NC(=O)c2cccc(C(F)(F)F)c2)N2CCOCC2)CCO1
InChIInChI=1S/C32H35F3N4O5/c1-3-13-42-21-27-18-26(9-14-43-27)44-30-31(39-11-15-41-16-12-39,19-28(22(2)37-30)24-7-5-10-36-20-24)38-29(40)23-6-4-8-25(17-23)32(33,34)35/h1,4-8,10,17,20,26-27H,9,11-16,18-19,21H2,2H3,(H,38,40)/t26-,27+,31?/m0/s1
InChIKeyYEYMBAAOCUBSIY-VIHOQOLSSA-N
MW612.65 g/mol
LogP4.31
Rot. Bonds8

About N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide

N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 174978630) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID174978630
Molecular FormulaC32H35F3N4O5
Molecular Weight612.65 g/mol
Exact Mass612.26
IUPAC NameN-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide
SMILESC#CCOC[C@H]1C[C@@H](OC2=NC(C)=C(c3cccnc3)CC2(NC(=O)c2cccc(C(F)(F)F)c2)N2CCOCC2)CCO1
InChIInChI=1S/C32H35F3N4O5/c1-3-13-42-21-27-18-26(9-14-43-27)44-30-31(39-11-15-41-16-12-39,19-28(22(2)37-30)24-7-5-10-36-20-24)38-29(40)23-6-4-8-25(17-23)32(33,34)35/h1,4-8,10,17,20,26-27H,9,11-16,18-19,21H2,2H3,(H,38,40)/t26-,27+,31?/m0/s1
InChIKeyYEYMBAAOCUBSIY-VIHOQOLSSA-N
XLogP4.31
TPSA94.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide (CID 174978630) is N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide is C#CCOC[C@H]1C[C@@H](OC2=NC(C)=C(c3cccnc3)CC2(NC(=O)c2cccc(C(F)(F)F)c2)N2CCOCC2)CCO1.
What is the InChIKey of N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YEYMBAAOCUBSIY-VIHOQOLSSA-N. The full InChI is InChI=1S/C32H35F3N4O5/c1-3-13-42-21-27-18-26(9-14-43-27)44-30-31(39-11-15-41-16-12-39,19-28(22(2)37-30)24-7-5-10-36-20-24)38-29(40)23-6-4-8-25(17-23)32(33,34)35/h1,4-8,10,17,20,26-27H,9,11-16,18-19,21H2,2H3,(H,38,40)/t26-,27+,31?/m0/s1.
What are the key properties of N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 612.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-morpholin-4-yl-2-[(2R,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-5-pyridin-3-yl-4H-pyridin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 174978630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).