(3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide

C25H29F5N4O4 — CID 155160448

IUPAC(3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](C(F)(F)C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C25H29F5N4O4/c1-16-2-3-19(31-23(36)34-5-4-18(15-34)24(26,27)25(28,29)30)14-20(16)17-12-21(33-6-9-37-10-7-33)32-22(13-17)38-11-8-35/h2-3,12-14,18,35H,4-11,15H2,1H3,(H,31,36)/t18-/m1/s1
InChIKeyKFVUSIYCJJWXIB-GOSISDBHSA-N
MW544.52 g/mol
LogP4.32
Rot. Bonds7

About (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide

(3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160448) has the molecular formula C25H29F5N4O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155160448
Molecular FormulaC25H29F5N4O4
Molecular Weight544.52 g/mol
Exact Mass544.21
IUPAC Name(3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CC[C@@H](C(F)(F)C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1
InChIInChI=1S/C25H29F5N4O4/c1-16-2-3-19(31-23(36)34-5-4-18(15-34)24(26,27)25(28,29)30)14-20(16)17-12-21(33-6-9-37-10-7-33)32-22(13-17)38-11-8-35/h2-3,12-14,18,35H,4-11,15H2,1H3,(H,31,36)/t18-/m1/s1
InChIKeyKFVUSIYCJJWXIB-GOSISDBHSA-N
XLogP4.32
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide (CID 155160448) is (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](C(F)(F)C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1.
What is the InChIKey of (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is KFVUSIYCJJWXIB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29F5N4O4/c1-16-2-3-19(31-23(36)34-5-4-18(15-34)24(26,27)25(28,29)30)14-20(16)17-12-21(33-6-9-37-10-7-33)32-22(13-17)38-11-8-35/h2-3,12-14,18,35H,4-11,15H2,1H3,(H,31,36)/t18-/m1/s1.
What are the key properties of (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide?
(3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 544.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[2-(2-hydroxyethoxy)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).