(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H17ClF3NO5 — CID 167783854

IUPAC(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)c(F)c(Cl)c1F)N1CC(CO)(CO)C(CO)(CO)C1
InChIInChI=1S/C15H17ClF3NO5/c16-10-11(18)8(1-9(17)12(10)19)13(25)20-2-14(4-21,5-22)15(3-20,6-23)7-24/h1,21-24H,2-7H2
InChIKeyPKORNXCSGNULQY-UHFFFAOYSA-N
MW383.75 g/mol
LogP0.16
Rot. Bonds5

About (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 167783854) has the molecular formula C15H17ClF3NO5 and a molecular weight of 383.75 g/mol. Its IUPAC name is (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID167783854
Molecular FormulaC15H17ClF3NO5
Molecular Weight383.75 g/mol
Exact Mass383.07
IUPAC Name(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)c(F)c(Cl)c1F)N1CC(CO)(CO)C(CO)(CO)C1
InChIInChI=1S/C15H17ClF3NO5/c16-10-11(18)8(1-9(17)12(10)19)13(25)20-2-14(4-21,5-22)15(3-20,6-23)7-24/h1,21-24H,2-7H2
InChIKeyPKORNXCSGNULQY-UHFFFAOYSA-N
XLogP0.16
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 22908087
2-amino-1-(3-chloro-2,4,5-trifluorophenyl)ethanone
CID 117115593
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 55065222
3-chloro-2,5-difluoro-4-methylbenzoic acid
CID 170274339
[4-(1-hydroxypropan-2-yl)piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 126822054
1,2-oxazolidin-2-yl-(2,3,4,5-tetrafluorophenyl)methanone
CID 113375603
1-(3-chloro-2-fluoro-4-methylbenzoyl)-3-methylazetidine-3-carboxamide
CID 138002610
(3-hydroxyazetidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 55178971
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
3-amino-1-(4-chloro-2,5-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 107323452
(2-amino-4,5-difluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210575

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 167783854) is (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(F)c(F)c(Cl)c1F)N1CC(CO)(CO)C(CO)(CO)C1.
What is the InChIKey of (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PKORNXCSGNULQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO5/c16-10-11(18)8(1-9(17)12(10)19)13(25)20-2-14(4-21,5-22)15(3-20,6-23)7-24/h1,21-24H,2-7H2.
What are the key properties of (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 383.75 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2,4,5-trifluorophenyl)-[3,3,4,4-tetrakis(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167783854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).