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

C25H31F3N4O3 — CID 162764831

IUPAC(3S)-N-[3-[2-(2-hydroxyethyl)-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(CCO)nc(N2CCOCC2)c1
InChIInChI=1S/C25H31F3N4O3/c1-17-2-3-20(30-24(34)32-6-4-18(16-32)15-25(26,27)28)14-22(17)19-12-21(5-9-33)29-23(13-19)31-7-10-35-11-8-31/h2-3,12-14,18,33H,4-11,15-16H2,1H3,(H,30,34)/t18-/m0/s1
InChIKeyGNDDSPOGVAPJCT-SFHVURJKSA-N
MW492.54 g/mol
LogP4.23
Rot. Bonds6

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

(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764831) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-hydroxyethyl)-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-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764831
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name(3S)-N-[3-[2-(2-hydroxyethyl)-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(CCO)nc(N2CCOCC2)c1
InChIInChI=1S/C25H31F3N4O3/c1-17-2-3-20(30-24(34)32-6-4-18(16-32)15-25(26,27)28)14-22(17)19-12-21(5-9-33)29-23(13-19)31-7-10-35-11-8-31/h2-3,12-14,18,33H,4-11,15-16H2,1H3,(H,30,34)/t18-/m0/s1
InChIKeyGNDDSPOGVAPJCT-SFHVURJKSA-N
XLogP4.23
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-(2-hydroxyethyl)-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-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764831) is (3S)-N-[3-[2-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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(CCO)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is GNDDSPOGVAPJCT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-17-2-3-20(30-24(34)32-6-4-18(16-32)15-25(26,27)28)14-22(17)19-12-21(5-9-33)29-23(13-19)31-7-10-35-11-8-31/h2-3,12-14,18,33H,4-11,15-16H2,1H3,(H,30,34)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(2-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 4.23, 6 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-hydroxyethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).