N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H30F3N5O3 — CID 90456641

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NCC2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H30F3N5O3/c1-18-2-3-22(34-27(37)20-4-6-32-24(12-20)28(29,30)31)15-23(18)21-13-25(33-16-19-5-9-39-17-19)35-26(14-21)36-7-10-38-11-8-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H,33,35)(H,34,37)
InChIKeyRXHCQJSVKSFKKA-UHFFFAOYSA-N
MW541.57 g/mol
LogP5.01
Rot. Bonds7

About N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 90456641) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID90456641
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NCC2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C28H30F3N5O3/c1-18-2-3-22(34-27(37)20-4-6-32-24(12-20)28(29,30)31)15-23(18)21-13-25(33-16-19-5-9-39-17-19)35-26(14-21)36-7-10-38-11-8-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H,33,35)(H,34,37)
InChIKeyRXHCQJSVKSFKKA-UHFFFAOYSA-N
XLogP5.01
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 90456641) is N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(NCC2CCOC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is RXHCQJSVKSFKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-18-2-3-22(34-27(37)20-4-6-32-24(12-20)28(29,30)31)15-23(18)21-13-25(33-16-19-5-9-39-17-19)35-26(14-21)36-7-10-38-11-8-36/h2-4,6,12-15,19H,5,7-11,16-17H2,1H3,(H,33,35)(H,34,37).
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-morpholin-4-yl-6-(oxolan-3-ylmethylamino)-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 90456641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).