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

C32H33F3N4O5 — CID 135390039

IUPACN-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESC#CCOC[C@@H]1C[C@@H](Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CCO1
InChIInChI=1S/C32H33F3N4O5/c1-3-10-42-20-27-17-26(7-11-43-27)44-31-29(39-8-12-41-13-9-39)15-23(18-37-31)28-16-25(19-36-21(28)2)38-30(40)22-5-4-6-24(14-22)32(33,34)35/h1,4-6,14-16,18-19,26-27H,7-13,17,20H2,2H3,(H,38,40)/t26-,27-/m0/s1
InChIKeyMMKZVCOLNCEPNW-SVBPBHIXSA-N
MW610.63 g/mol
LogP5.14
Rot. Bonds9

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

N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 135390039) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID135390039
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC NameN-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESC#CCOC[C@@H]1C[C@@H](Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CCO1
InChIInChI=1S/C32H33F3N4O5/c1-3-10-42-20-27-17-26(7-11-43-27)44-31-29(39-8-12-41-13-9-39)15-23(18-37-31)28-16-25(19-36-21(28)2)38-30(40)22-5-4-6-24(14-22)32(33,34)35/h1,4-6,14-16,18-19,26-27H,7-13,17,20H2,2H3,(H,38,40)/t26-,27-/m0/s1
InChIKeyMMKZVCOLNCEPNW-SVBPBHIXSA-N
XLogP5.14
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.14
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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Related Compounds

N-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 135390019
N-[5-[6-(1,1-dihydroxythian-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 118870900
N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 135390522
N-[6-methyl-5-[6-[methyl-[[4-[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]morpholin-2-yl]methyl]amino]-5-morpholin-4-yl-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 130425556
N-[5-[6-(4-deuterio-3-fluorooxan-4-yl)oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90464871
N-[5-[6-[4-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]phenoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 146502149
ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 142464641
N-[5-[6-[[4-[2-[1-[4-[2-(2-cyanopropan-2-yl)-5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-pyridinyl]morpholin-2-yl]azetidin-3-yl]oxy-5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-pyridinyl]morpholin-2-yl]methoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130425796
N-[5-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 90407965
N-[5-[6-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]oxy-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 154684361
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
N-[5-[5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 129271912

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 135390039) is N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is C#CCOC[C@@H]1C[C@@H](Oc2ncc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)cnc3C)cc2N2CCOCC2)CCO1.
What is the InChIKey of N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MMKZVCOLNCEPNW-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c1-3-10-42-20-27-17-26(7-11-43-27)44-31-29(39-8-12-41-13-9-39)15-23(18-37-31)28-16-25(19-36-21(28)2)38-30(40)22-5-4-6-24(14-22)32(33,34)35/h1,4-6,14-16,18-19,26-27H,7-13,17,20H2,2H3,(H,38,40)/t26-,27-/m0/s1.
What are the key properties of N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 610.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[5-morpholin-4-yl-6-[(2S,4S)-2-(prop-2-ynoxymethyl)oxan-4-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135390039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).