(3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H35F3N4O4 — CID 155160689

IUPAC(3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCC(C)(C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C27H35F3N4O4/c1-18-4-5-21(31-25(35)34-7-6-19(16-34)15-27(28,29)30)14-22(18)20-12-23(33-8-10-37-11-9-33)32-24(13-20)38-17-26(2,3)36/h4-5,12-14,19,36H,6-11,15-17H2,1-3H3,(H,31,35)/t19-/m0/s1
InChIKeyIXUYHXBJVDTMMA-IBGZPJMESA-N
MW536.60 g/mol
LogP4.85
Rot. Bonds7

About (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160689) has the molecular formula C27H35F3N4O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155160689
Molecular FormulaC27H35F3N4O4
Molecular Weight536.60 g/mol
Exact Mass536.26
IUPAC Name(3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCC(C)(C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C27H35F3N4O4/c1-18-4-5-21(31-25(35)34-7-6-19(16-34)15-27(28,29)30)14-22(18)20-12-23(33-8-10-37-11-9-33)32-24(13-20)38-17-26(2,3)36/h4-5,12-14,19,36H,6-11,15-17H2,1-3H3,(H,31,35)/t19-/m0/s1
InChIKeyIXUYHXBJVDTMMA-IBGZPJMESA-N
XLogP4.85
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160689) is (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(OCC(C)(C)O)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is IXUYHXBJVDTMMA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35F3N4O4/c1-18-4-5-21(31-25(35)34-7-6-19(16-34)15-27(28,29)30)14-22(18)20-12-23(33-8-10-37-11-9-33)32-24(13-20)38-17-26(2,3)36/h4-5,12-14,19,36H,6-11,15-17H2,1-3H3,(H,31,35)/t19-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-hydroxy-2-methylpropoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).