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

C24H29F3N4O3 — CID 162764742

IUPAC(3S)-N-[3-[2-(hydroxymethyl)-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(CO)nc(N2CCOCC2)c1
InChIInChI=1S/C24H29F3N4O3/c1-16-2-3-19(29-23(33)31-5-4-17(14-31)13-24(25,26)27)12-21(16)18-10-20(15-32)28-22(11-18)30-6-8-34-9-7-30/h2-3,10-12,17,32H,4-9,13-15H2,1H3,(H,29,33)/t17-/m0/s1
InChIKeyRQSCTSACNDBLOF-KRWDZBQOSA-N
MW478.52 g/mol
LogP4.19
Rot. Bonds5

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

(3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764742) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is (3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID162764742
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name(3S)-N-[3-[2-(hydroxymethyl)-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(CO)nc(N2CCOCC2)c1
InChIInChI=1S/C24H29F3N4O3/c1-16-2-3-19(29-23(33)31-5-4-17(14-31)13-24(25,26)27)12-21(16)18-10-20(15-32)28-22(11-18)30-6-8-34-9-7-30/h2-3,10-12,17,32H,4-9,13-15H2,1H3,(H,29,33)/t17-/m0/s1
InChIKeyRQSCTSACNDBLOF-KRWDZBQOSA-N
XLogP4.19
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.19
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-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764742) is (3S)-N-[3-[2-(hydroxymethyl)-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-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-(hydroxymethyl)-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(CO)nc(N2CCOCC2)c1.
What is the InChIKey of (3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is RQSCTSACNDBLOF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-16-2-3-19(29-23(33)31-5-4-17(14-31)13-24(25,26)27)12-21(16)18-10-20(15-32)28-22(11-18)30-6-8-34-9-7-30/h2-3,10-12,17,32H,4-9,13-15H2,1H3,(H,29,33)/t17-/m0/s1.
What are the key properties of (3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[3-[2-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 4.19, 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-(hydroxymethyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).