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

C29H31F3N4O4 — CID 90456324

IUPACN-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(CC2(O)CCOCC2)c(N2CCOCC2)c1
InChIInChI=1S/C29H31F3N4O4/c1-19-24(15-23(18-33-19)35-27(37)20-3-2-4-22(13-20)29(30,31)32)21-14-26(36-7-11-40-12-8-36)25(34-17-21)16-28(38)5-9-39-10-6-28/h2-4,13-15,17-18,38H,5-12,16H2,1H3,(H,35,37)
InChIKeyORMPSJWTGTYLFN-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.64
Rot. Bonds6

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

N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456324) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID90456324
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC NameN-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(CC2(O)CCOCC2)c(N2CCOCC2)c1
InChIInChI=1S/C29H31F3N4O4/c1-19-24(15-23(18-33-19)35-27(37)20-3-2-4-22(13-20)29(30,31)32)21-14-26(36-7-11-40-12-8-36)25(34-17-21)16-28(38)5-9-39-10-6-28/h2-4,13-15,17-18,38H,5-12,16H2,1H3,(H,35,37)
InChIKeyORMPSJWTGTYLFN-UHFFFAOYSA-N
XLogP4.64
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 90456324) is N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(CC2(O)CCOCC2)c(N2CCOCC2)c1.
What is the InChIKey of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ORMPSJWTGTYLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-19-24(15-23(18-33-19)35-27(37)20-3-2-4-22(13-20)29(30,31)32)21-14-26(36-7-11-40-12-8-36)25(34-17-21)16-28(38)5-9-39-10-6-28/h2-4,13-15,17-18,38H,5-12,16H2,1H3,(H,35,37).
What are the key properties of N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 556.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[(4-hydroxyoxan-4-yl)methyl]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).