N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H33F3N4O4 — CID 155160787

IUPACN-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H33F3N4O4/c1-18-2-3-21(31-26(35)34-6-4-19(16-34)15-27(28,29)30)14-23(18)20-12-24(33-7-10-36-11-8-33)32-25(13-20)38-22-5-9-37-17-22/h2-3,12-14,19,22H,4-11,15-17H2,1H3,(H,31,35)/t19?,22-/m0/s1
InChIKeyYMLOLBXYYWOOAE-BPARTEKVSA-N
MW534.58 g/mol
LogP4.87
Rot. Bonds6

About N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160787) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155160787
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC NameN-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCOC2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H33F3N4O4/c1-18-2-3-21(31-26(35)34-6-4-19(16-34)15-27(28,29)30)14-23(18)20-12-24(33-7-10-36-11-8-33)32-25(13-20)38-22-5-9-37-17-22/h2-3,12-14,19,22H,4-11,15-17H2,1H3,(H,31,35)/t19?,22-/m0/s1
InChIKeyYMLOLBXYYWOOAE-BPARTEKVSA-N
XLogP4.87
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160787) is N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(CC(F)(F)F)C2)cc1-c1cc(O[C@H]2CCOC2)nc(N2CCOCC2)c1.
What is the InChIKey of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is YMLOLBXYYWOOAE-BPARTEKVSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-18-2-3-21(31-26(35)34-6-4-19(16-34)15-27(28,29)30)14-23(18)20-12-24(33-7-10-36-11-8-33)32-25(13-20)38-22-5-9-37-17-22/h2-3,12-14,19,22H,4-11,15-17H2,1H3,(H,31,35)/t19?,22-/m0/s1.
What are the key properties of N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-morpholin-4-yl-6-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).