N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H27F3N4O4 — CID 90456895

IUPACN-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOCC2)c1
InChIInChI=1S/C27H27F3N4O4/c1-17-23(13-21(15-31-17)33-25(35)18-3-2-4-20(11-18)27(28,29)30)19-12-24(34-6-9-36-10-7-34)26(32-14-19)38-22-5-8-37-16-22/h2-4,11-15,22H,5-10,16H2,1H3,(H,33,35)/t22-/m0/s1
InChIKeyKOHWMDVRLFFKNM-QFIPXVFZSA-N
MW528.53 g/mol
LogP4.73
Rot. Bonds6

About N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456895) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456895
Molecular FormulaC27H27F3N4O4
Molecular Weight528.53 g/mol
Exact Mass528.20
IUPAC NameN-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOCC2)c1
InChIInChI=1S/C27H27F3N4O4/c1-17-23(13-21(15-31-17)33-25(35)18-3-2-4-20(11-18)27(28,29)30)19-12-24(34-6-9-36-10-7-34)26(32-14-19)38-22-5-8-37-16-22/h2-4,11-15,22H,5-10,16H2,1H3,(H,33,35)/t22-/m0/s1
InChIKeyKOHWMDVRLFFKNM-QFIPXVFZSA-N
XLogP4.73
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456895) is N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KOHWMDVRLFFKNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-17-23(13-21(15-31-17)33-25(35)18-3-2-4-20(11-18)27(28,29)30)19-12-24(34-6-9-36-10-7-34)26(32-14-19)38-22-5-8-37-16-22/h2-4,11-15,22H,5-10,16H2,1H3,(H,33,35)/t22-/m0/s1.
What are the key properties of N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 528.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[5-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).