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

C26H33F3N4O3 — CID 162764771

IUPAC(3S)-N-[3-[2-(2-hydroxypropan-2-yl)-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(N2CCOCC2)nc(C(C)(C)O)c1
InChIInChI=1S/C26H33F3N4O3/c1-17-4-5-20(30-24(34)33-7-6-18(16-33)15-26(27,28)29)14-21(17)19-12-22(25(2,3)35)31-23(13-19)32-8-10-36-11-9-32/h4-5,12-14,18,35H,6-11,15-16H2,1-3H3,(H,30,34)/t18-/m0/s1
InChIKeyYDNCLPSTHIWKHL-SFHVURJKSA-N
MW506.57 g/mol
LogP4.93
Rot. Bonds5

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

(3S)-N-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764771) has the molecular formula C26H33F3N4O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-hydroxypropan-2-yl)-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-hydroxypropan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764771
Molecular FormulaC26H33F3N4O3
Molecular Weight506.57 g/mol
Exact Mass506.25
IUPAC Name(3S)-N-[3-[2-(2-hydroxypropan-2-yl)-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(N2CCOCC2)nc(C(C)(C)O)c1
InChIInChI=1S/C26H33F3N4O3/c1-17-4-5-20(30-24(34)33-7-6-18(16-33)15-26(27,28)29)14-21(17)19-12-22(25(2,3)35)31-23(13-19)32-8-10-36-11-9-32/h4-5,12-14,18,35H,6-11,15-16H2,1-3H3,(H,30,34)/t18-/m0/s1
InChIKeyYDNCLPSTHIWKHL-SFHVURJKSA-N
XLogP4.93
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[2-(2-hydroxypropan-2-yl)-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-hydroxypropan-2-yl)-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-hydroxypropan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764771) is (3S)-N-[3-[2-(2-hydroxypropan-2-yl)-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-hydroxypropan-2-yl)-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-hydroxypropan-2-yl)-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(N2CCOCC2)nc(C(C)(C)O)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is YDNCLPSTHIWKHL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33F3N4O3/c1-17-4-5-20(30-24(34)33-7-6-18(16-33)15-26(27,28)29)14-21(17)19-12-22(25(2,3)35)31-23(13-19)32-8-10-36-11-9-32/h4-5,12-14,18,35H,6-11,15-16H2,1-3H3,(H,30,34)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-(2-hydroxypropan-2-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).