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

C26H31F3N4O3 — CID 162764756

IUPAC(3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-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(/C=C/CO)nc(N2CCOCC2)c1
InChIInChI=1S/C26H31F3N4O3/c1-18-4-5-22(31-25(35)33-7-6-19(17-33)16-26(27,28)29)15-23(18)20-13-21(3-2-10-34)30-24(14-20)32-8-11-36-12-9-32/h2-5,13-15,19,34H,6-12,16-17H2,1H3,(H,31,35)/b3-2+/t19-/m0/s1
InChIKeyOQWUSDKZLJHUAX-PHXNAMCJSA-N
MW504.55 g/mol
LogP4.71
Rot. Bonds6

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

(3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764756) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is (3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764756
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name(3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-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(/C=C/CO)nc(N2CCOCC2)c1
InChIInChI=1S/C26H31F3N4O3/c1-18-4-5-22(31-25(35)33-7-6-19(17-33)16-26(27,28)29)15-23(18)20-13-21(3-2-10-34)30-24(14-20)32-8-11-36-12-9-32/h2-5,13-15,19,34H,6-12,16-17H2,1H3,(H,31,35)/b3-2+/t19-/m0/s1
InChIKeyOQWUSDKZLJHUAX-PHXNAMCJSA-N
XLogP4.71
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-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-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764756) is (3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-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-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-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(/C=C/CO)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is OQWUSDKZLJHUAX-PHXNAMCJSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-18-4-5-22(31-25(35)33-7-6-19(17-33)16-26(27,28)29)15-23(18)20-13-21(3-2-10-34)30-24(14-20)32-8-11-36-12-9-32/h2-5,13-15,19,34H,6-12,16-17H2,1H3,(H,31,35)/b3-2+/t19-/m0/s1.
What are the key properties of (3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 4.71, 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-[(E)-3-hydroxyprop-1-enyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).